---
OA_place: publisher
_id: '22334'
abstract:
- lang: eng
  text: "Characterizing protein dynamics at the atomic level is essential for our
    understanding of biological mechanisms. Whether it is to facilitate metabolite
    transport, catalyze reactions, transmit signals, or regulate metabolism – proteins
    are constantly in motion and sample multiple conformational states to fulfill
    their function. Nuclear magnetic resonance (NMR) spectroscopy is particularly
    well suited to elucidate the dynamics of biomolecules on their complex free-energy
    landscape. In particular, solid-state magic-angle spinning (MAS) NMR enables the
    study of large molecular assemblies, protein crystals, or insoluble proteins at
    atomic resolution without an inherent molecular size limitation. MAS NMR experiments
    to probe protein dynamics are extremely versatile and sensitive to motional timescales
    from picoseconds to seconds. Over the past decades, technological advances, developments
    in experimental design, and new isotope-labeling approaches have further expanded
    the possibilities of this technique and significantly improved the accuracy of
    the determined motional parameters.\r\nFunctionally important sites of proteins
    often contain aromatic residues. Their side-chain motions have therefore long
    served as valuable indicators of mechanistically relevant dynamics in NMR studies.
    In this thesis, site-specifically labeled aromatic residues act as sensitive reporters
    for MAS NMR studies of protein dynamics. The first part addresses how different
    environments impact side-chain motion by probing ring flips of phenylalanines
    and tyrosines in crystalline proteins and amyloid fibrils. It provides important
    insights for the analysis of dynamics obtained in non-native protein environments
    and emphasizes the complex factors that determine the timescale of internal dynamics.
    In the second part, the focus shifts towards methodological questions regarding
    the investigation of protein dynamics by 19F MAS NMR. The fluorine nucleus exhibits
    promising characteristics for NMR studies but also presents significant challenges,
    which is why the full methodological potential of 19F MAS NMR has not been fully
    realized yet. This work demonstrates that paramagnetic doping can considerably
    reduce the measurement time and improve the sensitivity of fluorinated samples.
    Finally, 19F MAS NMR is evaluated as a tool for studying protein side-chain dynamics
    on the example of tryptophans. The results illustrate the challenges in analyzing
    such experiments and lay the foundation for further development of 19F MAS NMR
    relaxation studies.\r\nTaken together, this thesis highlights the potential of
    combining specific isotope labeling, MAS NMR, and complementary methods such as
    crystallography and computational simulations to elucidate internal protein dynamics.
    The further development of such integrative approaches will be crucial to improving
    our understanding of complex mechanisms and protein function.\r\n"
acknowledged_ssus:
- _id: LifeSc
- _id: NMR
acknowledgement: "During the work on this thesis, I was the recipient of a DOC Fellowship
  of the Austrian\r\nAcademy of Sciences at the Institute of Science and Technology
  Austria (grant no. PR10660EAW01)."
alternative_title:
- ISTA Thesis
article_processing_charge: No
author:
- first_name: Lea Marie
  full_name: Becker, Lea Marie
  id: 36336939-eb97-11eb-a6c2-c83f1214ca79
  last_name: Becker
  orcid: 0000-0002-6401-5151
citation:
  ama: Becker LM. Exploring protein dynamics using specific labeling approaches for
    solid-state MAS NMR. 2026. doi:<a href="https://doi.org/10.15479/AT-ISTA-22334">10.15479/AT-ISTA-22334</a>
  apa: Becker, L. M. (2026). <i>Exploring protein dynamics using specific labeling
    approaches for solid-state MAS NMR</i>. Institute of Science and Technology Austria.
    <a href="https://doi.org/10.15479/AT-ISTA-22334">https://doi.org/10.15479/AT-ISTA-22334</a>
  chicago: Becker, Lea Marie. “Exploring Protein Dynamics Using Specific Labeling
    Approaches for Solid-State MAS NMR.” Institute of Science and Technology Austria,
    2026. <a href="https://doi.org/10.15479/AT-ISTA-22334">https://doi.org/10.15479/AT-ISTA-22334</a>.
  ieee: L. M. Becker, “Exploring protein dynamics using specific labeling approaches
    for solid-state MAS NMR,” Institute of Science and Technology Austria, 2026.
  ista: Becker LM. 2026. Exploring protein dynamics using specific labeling approaches
    for solid-state MAS NMR. Institute of Science and Technology Austria.
  mla: Becker, Lea Marie. <i>Exploring Protein Dynamics Using Specific Labeling Approaches
    for Solid-State MAS NMR</i>. Institute of Science and Technology Austria, 2026,
    doi:<a href="https://doi.org/10.15479/AT-ISTA-22334">10.15479/AT-ISTA-22334</a>.
  short: L.M. Becker, Exploring Protein Dynamics Using Specific Labeling Approaches
    for Solid-State MAS NMR, Institute of Science and Technology Austria, 2026.
corr_author: '1'
das_tickbox: '1'
date_created: 2026-07-14T08:08:51Z
date_published: 2026-07-13T00:00:00Z
date_updated: 2026-07-28T06:59:15Z
day: '13'
ddc:
- '572'
degree_awarded: PhD
department:
- _id: GradSch
- _id: PaSc
doi: 10.15479/AT-ISTA-22334
doi_confirm: '1'
file:
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  checksum: 8b85114eff543916c0e1445cd2189555
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language:
- iso: eng
license: https://creativecommons.org/licenses/by-nc-nd/4.0/
month: '07'
oa: 1
oa_version: Published Version
page: '205'
project:
- _id: 7be609c4-9f16-11ee-852c-85015ce2b9b0
  grant_number: '26777'
  name: Exploring protein dynamics by solid-state MAS NMR through specific labeling
    approaches
publication_identifier:
  isbn:
  - 978-3-99078-084-8
  issn:
  - 2663-337X
publication_status: published
publisher: Institute of Science and Technology Austria
related_material:
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    relation: part_of_dissertation
    status: public
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    relation: part_of_dissertation
    status: public
  - id: '12114'
    relation: part_of_dissertation
    status: public
  - id: '22105'
    relation: part_of_dissertation
    status: public
status: public
supervisor:
- first_name: Paul
  full_name: Schanda, Paul
  id: 7B541462-FAF6-11E9-A490-E8DFE5697425
  last_name: Schanda
  orcid: 0000-0002-9350-7606
title: Exploring protein dynamics using specific labeling approaches for solid-state
  MAS NMR
tmp:
  image: /images/cc_by_nc_nd.png
  legal_code_url: https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
  name: Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International
    (CC BY-NC-ND 4.0)
  short: CC BY-NC-ND (4.0)
type: dissertation
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
year: '2026'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
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abstract:
- lang: eng
  text: Protein conformational energy landscapes are shaped not only by intramolecular
    interactions but also by their environment. In protein crystals and protein–protein
    complexes, intermolecular contacts alter this energy landscape, but the exact
    nature of this alteration is difficult to decipher. Understanding how the crystal
    lattice affects protein dynamics is crucial for crystallography-based studies
    of motion, yet its influence on collective motions remains unclear. Aromatic ring
    flips in the hydrophobic core represent sensitive probes of such dynamics. Here,
    we compare the kinetics of aromatic ring flips in the protein GB1 in crystals,
    in complex with its binding partner IgG, and in solution, combining advanced isotope
    labelling with quantitative NMR methods. We show that rings in the core flip nearly
    a thousand times less frequently in crystals than in solution. Enhanced-sampling
    molecular dynamics simulations, based on a crystal structure of a GB1 variant
    reported in this work, reproduce these elevated barriers and reveal how the crystal
    restrains motions.
acknowledged_ssus:
- _id: NMR
- _id: LifeSc
acknowledgement: We thank N. R. Skrynnikov and O. O. Lebedenko (St. Petersburg) for
  insightful discussions and for performing exploratory MD simulations. We are grateful
  to T. Schubeis (Lyon) for advice on GB1 crystallization and R. Schmid for initial
  crystallization trials. We thank C. Mueller-Dieckmann for assistance with room-temperature
  X-ray crystallography data collection on beamline ID30B at the ESRF, which is acknowledged
  for providing beamtime through its In-House Research programme. We thank S. Falkner
  for assistance with constructing the structural model of the IgG:GB1 complex. We
  thank J. Lewandowski for providing feedback on the paper and granting access to
  backbone relaxation data of IgG:GB1T2Q and GB1T2Q microcrystals. This research was
  supported by the Scientific Service Units (SSU) of the Institute of Science and
  Technology Austria (ISTA) through resources provided by the Nuclear Magnetic Resonance
  and the Lab Support Facilities. We thank P. Rovó and M. V. Falcón for excellent
  support of the NMR facility. L.M.B. is recipient of a DOC fellowship of the Austrian
  Academy of Sciences at the Institute of Science and Technology Austria (grant number
  PR10660EAW01). C.C. acknowledges the European Research Council (grant project 101097272
  ‘MilliInMicro’) and the Métropole du Grand Nancy (grant project ‘ARC’). BM07-FIP2
  is supported by the French ANR PIA3 (France 2030) EquipEx+ project MAGNIFIX under
  grant agreement ANR-21-ESRE-0011.Open access funding provided by Institute of Science
  and Technology (IST Austria).
article_processing_charge: Yes (via OA deal)
article_type: original
author:
- first_name: Lea Marie
  full_name: Becker, Lea Marie
  id: 36336939-eb97-11eb-a6c2-c83f1214ca79
  last_name: Becker
  orcid: 0000-0002-6401-5151
- first_name: Haohao
  full_name: Fu, Haohao
  last_name: Fu
- first_name: Benjamin
  full_name: Tatman, Benjamin
  id: 71cda2f3-e604-11ee-a1df-da10587eda3f
  last_name: Tatman
- first_name: Matthias
  full_name: Dreydoppel, Matthias
  last_name: Dreydoppel
- first_name: Anna
  full_name: Kapitonova, Anna
  id: 9fb2a840-89e1-11ee-a8b7-cc5c7ba62471
  last_name: Kapitonova
- first_name: Daniel
  full_name: Balazs, Daniel
  id: 302BADF6-85FC-11EA-9E3B-B9493DDC885E
  last_name: Balazs
  orcid: 0000-0001-7597-043X
- first_name: Ulrich
  full_name: Weininger, Ulrich
  last_name: Weininger
- first_name: Sylvain
  full_name: Engilberge, Sylvain
  last_name: Engilberge
- first_name: Christophe
  full_name: Chipot, Christophe
  last_name: Chipot
- first_name: Paul
  full_name: Schanda, Paul
  id: 7B541462-FAF6-11E9-A490-E8DFE5697425
  last_name: Schanda
  orcid: 0000-0002-9350-7606
citation:
  ama: Becker LM, Fu H, Tatman B, et al. Aromatic ring flips reveal reshaping of protein
    dynamics in crystals and complexes. <i>Nature Chemistry</i>. 2026;18:1221-1230.
    doi:<a href="https://doi.org/10.1038/s41557-026-02155-0">10.1038/s41557-026-02155-0</a>
  apa: Becker, L. M., Fu, H., Tatman, B., Dreydoppel, M., Kapitonova, A., Balazs,
    D., … Schanda, P. (2026). Aromatic ring flips reveal reshaping of protein dynamics
    in crystals and complexes. <i>Nature Chemistry</i>. Springer Nature. <a href="https://doi.org/10.1038/s41557-026-02155-0">https://doi.org/10.1038/s41557-026-02155-0</a>
  chicago: Becker, Lea Marie, Haohao Fu, Benjamin Tatman, Matthias Dreydoppel, Anna
    Kapitonova, Daniel Balazs, Ulrich Weininger, Sylvain Engilberge, Christophe Chipot,
    and Paul Schanda. “Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in
    Crystals and Complexes.” <i>Nature Chemistry</i>. Springer Nature, 2026. <a href="https://doi.org/10.1038/s41557-026-02155-0">https://doi.org/10.1038/s41557-026-02155-0</a>.
  ieee: L. M. Becker <i>et al.</i>, “Aromatic ring flips reveal reshaping of protein
    dynamics in crystals and complexes,” <i>Nature Chemistry</i>, vol. 18. Springer
    Nature, pp. 1221–1230, 2026.
  ista: Becker LM, Fu H, Tatman B, Dreydoppel M, Kapitonova A, Balazs D, Weininger
    U, Engilberge S, Chipot C, Schanda P. 2026. Aromatic ring flips reveal reshaping
    of protein dynamics in crystals and complexes. Nature Chemistry. 18, 1221–1230.
  mla: Becker, Lea Marie, et al. “Aromatic Ring Flips Reveal Reshaping of Protein
    Dynamics in Crystals and Complexes.” <i>Nature Chemistry</i>, vol. 18, Springer
    Nature, 2026, pp. 1221–30, doi:<a href="https://doi.org/10.1038/s41557-026-02155-0">10.1038/s41557-026-02155-0</a>.
  short: L.M. Becker, H. Fu, B. Tatman, M. Dreydoppel, A. Kapitonova, D. Balazs, U.
    Weininger, S. Engilberge, C. Chipot, P. Schanda, Nature Chemistry 18 (2026) 1221–1230.
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: The cryo and room-temperature crystal structures of GB1QDD
  are deposited at the PDB under the access codes 9I2I and 9T8Z, respectively. The
  solid-state NMR backbone assignment of GB1QDD is deposited at the BMRB under the
  access code 53330. NMR spectra, analysis scripts and raw data are publicly available
  at the ISTA research explorer (https://doi.org/10.15479/AT-ISTA-20641)120. Files
  to reproduce the enhanced-sampling MD simulations are publicly available at the
  ISTA research explorer (https://doi.org/10.15479/AT-ISTA-21145)121.
date_created: 2026-06-21T22:03:01Z
date_published: 2026-07-01T00:00:00Z
date_updated: 2026-07-28T06:59:16Z
day: '01'
ddc:
- '540'
department:
- _id: PaSc
- _id: LifeSc
doi: 10.1038/s41557-026-02155-0
external_id:
  pmid:
  - '42271006'
file:
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  file_id: '22595'
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file_date_updated: 2026-07-28T06:58:35Z
has_accepted_license: '1'
intvolume: '        18'
language:
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month: '07'
oa: 1
oa_version: Published Version
page: 1221-1230
pmid: 1
project:
- _id: 7be609c4-9f16-11ee-852c-85015ce2b9b0
  grant_number: '26777'
  name: Exploring protein dynamics by solid-state MAS NMR through specific labeling
    approaches
publication: Nature Chemistry
publication_identifier:
  eissn:
  - '17554349'
  issn:
  - '17554330'
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
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researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Aromatic ring flips reveal reshaping of protein dynamics in crystals and complexes
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 18
year: '2026'
...
---
OA_type: closed access
_id: '21164'
abstract:
- lang: eng
  text: 'Global emission inventories often fail to capture the complexities of vehicular
    pollution in regions with unique fuel mixes, such as Brazil’s extensive biofuel
    use, leading to significant uncertainties in atmospheric modeling. This study
    presents a century-long (1960–2100) bottom-up vehicular emission inventory for
    Brazil, leveraging locally derived emission factors. Our estimates reveal substantial
    discrepancies in magnitude, timing, and speciation of non-CO2 pollutants (CO,
    NMHC, PM2.5) compared to leading global inventories (EDGAR, CEDS, CAMS), highlighting
    critical inaccuracies in widely used data sets. More critically, future projections
    under Shared Socioeconomic Pathways (SSPs) uncover a novel positive feedback mechanism:
    rising temperatures significantly enhance vehicular evaporative nonmethane hydrocarbon
    (NMHC) emissions. This temperature-dependent increase and subsequent NMHC oxidation
    to CO2 suggest an overlooked pathway that could amplify climate warming and air
    pollution globally, particularly after a breakpoint around 2050 (p < 0.05). While
    historical emissions peaked in the 1990s–2000s, nonexhaust PM becomes increasingly
    important. Air quality simulations using our inventory in the MUSICA model show
    good regional PM2.5 agreement but highlight challenges in resolving local primary
    pollutant peaks. This comprehensive inventory provides crucial data for Brazil
    and uncovers globally relevant climate–chemistry interactions, urging a re-evaluation
    of regional specificities in global emission assessments.'
acknowledgement: Part of this material is based upon work supported by the NSF National
  Center for Atmospheric Research, which is a major facility sponsored by the National
  Science Foundation under Cooperative Agreement No. 1852977. Casallas was supported
  by the European Union’s Horizon 2020 research and innovation program under the Marie
  Skłodowska-Curie grant agreement No. 101034413. E. D. Freitas thanks the support
  provided by the National Council for Scientific and Technological Development (CNPq,
  Process number 313210/2022–5). Silva gratefully acknowledges the financial support
  from the National Council for Scientific and Technological Development (CNPq), process
  number 140512/2021–7. P. Lichtig was supported by base funding from the National
  Commission for Atomic Energy (CNEA, Arg.) and by NSF NCAR. R.Y. Ynoue thanks the
  support provided by the National Council for Scientific and Technological Development
  (CNPq, Process number 406728/2022–4). M. A. Franco thanks the support provided by
  the National Council for Scientific and Technological Development (CNPq, Process
  number 407752/2023–4). G. M. Pereira thanks the support by the Fundação de Amparo
  à Pesquisa do Estado de São Paulo (FAPESP; Process numbers 2018/07848–9, 2016/18438–0,
  and 2019/01316–80) and Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
  (CAPES; Process number 88887.103225/2025–00). M.F. Andrade thanks the support by
  FAPESP (Process number 2016/18438–0) and CNPQ (Klimapolis INCT).
article_number: 5c08400
article_processing_charge: No
article_type: original
author:
- first_name: Sergio
  full_name: Ibarra-Espinosa, Sergio
  last_name: Ibarra-Espinosa
- first_name: Edmilson
  full_name: Dias de Freitas, Edmilson
  last_name: Dias de Freitas
- first_name: Benjamin
  full_name: Gaubert, Benjamin
  last_name: Gaubert
- first_name: Pablo
  full_name: Lichtig, Pablo
  last_name: Lichtig
- first_name: Karl
  full_name: Ropkins, Karl
  last_name: Ropkins
- first_name: Iara
  full_name: da Silva, Iara
  last_name: da Silva
- first_name: Guilherme
  full_name: Martins Pereira, Guilherme
  last_name: Martins Pereira
- first_name: Daniel
  full_name: Schuch, Daniel
  last_name: Schuch
- first_name: Janaina
  full_name: Nascimento, Janaina
  last_name: Nascimento
- first_name: Leonardo
  full_name: Hoinaski, Leonardo
  last_name: Hoinaski
- first_name: Leila Droprinchinski
  full_name: Martins, Leila Droprinchinski
  last_name: Martins
- first_name: Mario
  full_name: Gavidia-Calderón, Mario
  last_name: Gavidia-Calderón
- first_name: Angel
  full_name: Vara-Vela, Angel
  last_name: Vara-Vela
- first_name: Taciana
  full_name: Toledo de Almeida Albuquerque, Taciana
  last_name: Toledo de Almeida Albuquerque
- first_name: Rita Yuri
  full_name: Ynoue, Rita Yuri
  last_name: Ynoue
- first_name: Sebastian
  full_name: Diez, Sebastian
  last_name: Diez
- first_name: Zamir
  full_name: Mera, Zamir
  last_name: Mera
- first_name: Alejandro
  full_name: Casallas Garcia, Alejandro
  id: 92081129-2d75-11ef-a48d-b04dd7a2385a
  last_name: Casallas Garcia
  orcid: 0000-0002-1988-5035
- first_name: Fidel
  full_name: Vallejo, Fidel
  last_name: Vallejo
- first_name: Valeria
  full_name: Diaz, Valeria
  last_name: Diaz
- first_name: Rizzieri
  full_name: Pedruzzi, Rizzieri
  last_name: Pedruzzi
- first_name: Rosana
  full_name: Abrutzky, Rosana
  last_name: Abrutzky
- first_name: Marco A.
  full_name: Franco, Marco A.
  last_name: Franco
- first_name: Nicolas
  full_name: Huneeus, Nicolas
  last_name: Huneeus
- first_name: Hector
  full_name: Jorquera, Hector
  last_name: Jorquera
- first_name: Luis Carlos
  full_name: Belalcázar-Cerón, Luis Carlos
  last_name: Belalcázar-Cerón
- first_name: Néstor Y.
  full_name: Rojas, Néstor Y.
  last_name: Rojas
- first_name: Maria
  full_name: de Fatima Andrade, Maria
  last_name: de Fatima Andrade
- first_name: Louisa
  full_name: Emmons, Louisa
  last_name: Emmons
- first_name: Guy
  full_name: Brasseur, Guy
  last_name: Brasseur
citation:
  ama: 'Ibarra-Espinosa S, Dias de Freitas E, Gaubert B, et al. A century of vehicular
    emissions in Brazil: Unveiling the impacts of unique fuel mix on air quality.
    <i>Environmental Science &#38;amp; Technology</i>. 2026;60(6). doi:<a href="https://doi.org/10.1021/acs.est.5c08400">10.1021/acs.est.5c08400</a>'
  apa: 'Ibarra-Espinosa, S., Dias de Freitas, E., Gaubert, B., Lichtig, P., Ropkins,
    K., da Silva, I., … Brasseur, G. (2026). A century of vehicular emissions in Brazil:
    Unveiling the impacts of unique fuel mix on air quality. <i>Environmental Science
    &#38;amp; Technology</i>. American Chemical Society. <a href="https://doi.org/10.1021/acs.est.5c08400">https://doi.org/10.1021/acs.est.5c08400</a>'
  chicago: 'Ibarra-Espinosa, Sergio, Edmilson Dias de Freitas, Benjamin Gaubert, Pablo
    Lichtig, Karl Ropkins, Iara da Silva, Guilherme Martins Pereira, et al. “A Century
    of Vehicular Emissions in Brazil: Unveiling the Impacts of Unique Fuel Mix on
    Air Quality.” <i>Environmental Science &#38;amp; Technology</i>. American Chemical
    Society, 2026. <a href="https://doi.org/10.1021/acs.est.5c08400">https://doi.org/10.1021/acs.est.5c08400</a>.'
  ieee: 'S. Ibarra-Espinosa <i>et al.</i>, “A century of vehicular emissions in Brazil:
    Unveiling the impacts of unique fuel mix on air quality,” <i>Environmental Science
    &#38;amp; Technology</i>, vol. 60, no. 6. American Chemical Society, 2026.'
  ista: 'Ibarra-Espinosa S, Dias de Freitas E, Gaubert B, Lichtig P, Ropkins K, da
    Silva I, Martins Pereira G, Schuch D, Nascimento J, Hoinaski L, Martins LD, Gavidia-Calderón
    M, Vara-Vela A, Toledo de Almeida Albuquerque T, Ynoue RY, Diez S, Mera Z, Casallas
    Garcia A, Vallejo F, Diaz V, Pedruzzi R, Abrutzky R, Franco MA, Huneeus N, Jorquera
    H, Belalcázar-Cerón LC, Rojas NY, de Fatima Andrade M, Emmons L, Brasseur G. 2026.
    A century of vehicular emissions in Brazil: Unveiling the impacts of unique fuel
    mix on air quality. Environmental Science &#38;amp; Technology. 60(6), 5c08400.'
  mla: 'Ibarra-Espinosa, Sergio, et al. “A Century of Vehicular Emissions in Brazil:
    Unveiling the Impacts of Unique Fuel Mix on Air Quality.” <i>Environmental Science
    &#38;amp; Technology</i>, vol. 60, no. 6, 5c08400, American Chemical Society,
    2026, doi:<a href="https://doi.org/10.1021/acs.est.5c08400">10.1021/acs.est.5c08400</a>.'
  short: S. Ibarra-Espinosa, E. Dias de Freitas, B. Gaubert, P. Lichtig, K. Ropkins,
    I. da Silva, G. Martins Pereira, D. Schuch, J. Nascimento, L. Hoinaski, L.D. Martins,
    M. Gavidia-Calderón, A. Vara-Vela, T. Toledo de Almeida Albuquerque, R.Y. Ynoue,
    S. Diez, Z. Mera, A. Casallas Garcia, F. Vallejo, V. Diaz, R. Pedruzzi, R. Abrutzky,
    M.A. Franco, N. Huneeus, H. Jorquera, L.C. Belalcázar-Cerón, N.Y. Rojas, M. de
    Fatima Andrade, L. Emmons, G. Brasseur, Environmental Science &#38;amp; Technology
    60 (2026).
das_tickbox: '1'
dataavailabilitystatement: Scripts available here https://github.com/ibarraespinosa/musica_vein
  and here https://github.com/atmoschem/vein.
date_created: 2026-02-09T06:54:10Z
date_published: 2026-02-17T00:00:00Z
date_updated: 2026-07-28T07:03:54Z
day: '17'
ddc:
- '550'
department:
- _id: CaMu
doi: 10.1021/acs.est.5c08400
ec_funded: 1
external_id:
  pmid:
  - '41636708'
has_accepted_license: '1'
intvolume: '        60'
issue: '6'
language:
- iso: eng
month: '02'
oa_version: None
pmid: 1
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
  call_identifier: H2020
  grant_number: '101034413'
  name: 'IST-BRIDGE: International postdoctoral program'
publication: Environmental Science &amp; Technology
publication_identifier:
  eissn:
  - 1520-5851
  issn:
  - 0013-936X
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: 'A century of vehicular emissions in Brazil: Unveiling the impacts of unique
  fuel mix on air quality'
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 60
year: '2026'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '20971'
abstract:
- lang: eng
  text: Mountain glaciers are among the natural systems most vulnerable to climate
    change. However, their interactions with the atmosphere are complex and not fully
    understood. These interactions can trigger rapid adjustments and climate feedbacks
    that either amplify or attenuate atmospheric signals, influencing both glacier
    response and large-scale atmospheric circulation. Observing this functional coupling
    in nature is challenging because the key processes occur over a wide range of
    spatial and temporal scales. However, recent advances in observational techniques
    and modeling have provided new insights into these interactions. In this review,
    we summarize the current state of knowledge on glacier-atmosphere interactions
    in high-mountain regions at different scales, and highlight recent advances in
    observational and numerical modeling. We also highlight important knowledge gaps
    and outline future research directions to improve the prediction of glacier change
    in a warming world.
acknowledgement: This work is the result of collaboration and discussions within HEFEX
  II, and we are grateful to all colleagues who have contributed to and enriched these
  discussions in various ways. T. Sauter acknowledges funding from the German Research
  Foundation (DFG) (Grant 543257843). This research was funded in part by the Austrian
  Science Fund (FWF) (Grant https://doi.org/10.55776/P36624 and https://doi.org/10.55776/P36306)
  for which E. Collier and R. Prinz are grateful. A. R. Groos, T. E. Shaw, R. Mott
  and M. Haugeneder acknowledge Transnational Access from the European Union's H2020
  project INTERACT III (Grant 871120) for participation in the HEFEX II campaign and
  working group. I. Stiperski (Grant Agreement No. 101001691) and A. R. Groos (Grant
  Agreement No. 948290) acknowledge funding from the European Research Council (ERC)
  under the European Union's Horizon 2020 research and innovation program. R. Mott
  acknowledges funding from the Swiss National Science Foundation (SNSF) (Grant 200021_219918).
  B. Goger is supported by EXCLAIM, a project funded by ETH Zurich. J.E. Sicart acknowledges
  LabEx OSUG@2020 (Investissements d'avenir - ANR10 LABX56) for participation in the
  HEFEX II campaign and working group. T. E. Shaw acknowledges funding from the EU
  Horizon 2020 Marie Skłodowska-Curie Grant 101026058 and 101034413. K. F. Haualand
  and T. Sauter are supported by the JOSTICE project funded by the Research Council
  of Norway (RCN Grant 302458).
article_number: e2024RG000869
article_processing_charge: Yes (in subscription journal)
article_type: original
author:
- first_name: T.
  full_name: Sauter, T.
  last_name: Sauter
- first_name: B. W.
  full_name: Brock, B. W.
  last_name: Brock
- first_name: E.
  full_name: Collier, E.
  last_name: Collier
- first_name: B.
  full_name: Goger, B.
  last_name: Goger
- first_name: A. R.
  full_name: Groos, A. R.
  last_name: Groos
- first_name: K. F.
  full_name: Haualand, K. F.
  last_name: Haualand
- first_name: R.
  full_name: Mott, R.
  last_name: Mott
- first_name: L.
  full_name: Nicholson, L.
  last_name: Nicholson
- first_name: R.
  full_name: Prinz, R.
  last_name: Prinz
- first_name: Thomas
  full_name: Shaw, Thomas
  id: 3caa3f91-1f03-11ee-96ce-e0e553054d6e
  last_name: Shaw
  orcid: 0000-0001-7640-6152
- first_name: I.
  full_name: Stiperski, I.
  last_name: Stiperski
- first_name: A.
  full_name: Georgi, A.
  last_name: Georgi
- first_name: M.
  full_name: Haugeneder, M.
  last_name: Haugeneder
- first_name: A.
  full_name: Mandal, A.
  last_name: Mandal
- first_name: D.
  full_name: Reynolds, D.
  last_name: Reynolds
- first_name: M.
  full_name: Saigger, M.
  last_name: Saigger
- first_name: J. E.
  full_name: Sicart, J. E.
  last_name: Sicart
- first_name: A.
  full_name: Voordendag, A.
  last_name: Voordendag
citation:
  ama: Sauter T, Brock BW, Collier E, et al. Glacier-atmosphere interactions and feedbacks
    in high-mountain regions - A review. <i>Reviews of Geophysics</i>. 2026;64(1).
    doi:<a href="https://doi.org/10.1029/2024RG000869">10.1029/2024RG000869</a>
  apa: Sauter, T., Brock, B. W., Collier, E., Goger, B., Groos, A. R., Haualand, K.
    F., … Voordendag, A. (2026). Glacier-atmosphere interactions and feedbacks in
    high-mountain regions - A review. <i>Reviews of Geophysics</i>. Wiley. <a href="https://doi.org/10.1029/2024RG000869">https://doi.org/10.1029/2024RG000869</a>
  chicago: Sauter, T., B. W. Brock, E. Collier, B. Goger, A. R. Groos, K. F. Haualand,
    R. Mott, et al. “Glacier-Atmosphere Interactions and Feedbacks in High-Mountain
    Regions - A Review.” <i>Reviews of Geophysics</i>. Wiley, 2026. <a href="https://doi.org/10.1029/2024RG000869">https://doi.org/10.1029/2024RG000869</a>.
  ieee: T. Sauter <i>et al.</i>, “Glacier-atmosphere interactions and feedbacks in
    high-mountain regions - A review,” <i>Reviews of Geophysics</i>, vol. 64, no.
    1. Wiley, 2026.
  ista: Sauter T, Brock BW, Collier E, Goger B, Groos AR, Haualand KF, Mott R, Nicholson
    L, Prinz R, Shaw T, Stiperski I, Georgi A, Haugeneder M, Mandal A, Reynolds D,
    Saigger M, Sicart JE, Voordendag A. 2026. Glacier-atmosphere interactions and
    feedbacks in high-mountain regions - A review. Reviews of Geophysics. 64(1), e2024RG000869.
  mla: Sauter, T., et al. “Glacier-Atmosphere Interactions and Feedbacks in High-Mountain
    Regions - A Review.” <i>Reviews of Geophysics</i>, vol. 64, no. 1, e2024RG000869,
    Wiley, 2026, doi:<a href="https://doi.org/10.1029/2024RG000869">10.1029/2024RG000869</a>.
  short: T. Sauter, B.W. Brock, E. Collier, B. Goger, A.R. Groos, K.F. Haualand, R.
    Mott, L. Nicholson, R. Prinz, T. Shaw, I. Stiperski, A. Georgi, M. Haugeneder,
    A. Mandal, D. Reynolds, M. Saigger, J.E. Sicart, A. Voordendag, Reviews of Geophysics
    64 (2026).
das_tickbox: '1'
dataavailabilitystatement: Data were not used, nor created for this research. Software
  (other than for typesetting) was not used for this research.
date_created: 2026-01-11T23:01:33Z
date_published: 2026-03-01T00:00:00Z
date_updated: 2026-07-28T06:49:58Z
day: '01'
ddc:
- '550'
department:
- _id: FrPe
doi: 10.1029/2024RG000869
ec_funded: 1
file:
- access_level: open_access
  checksum: 9d46167619be91210c45ee9e1f187395
  content_type: application/pdf
  creator: dernst
  date_created: 2026-07-28T06:48:08Z
  date_updated: 2026-07-28T06:48:08Z
  file_id: '22594'
  file_name: 2026_ReviewsGeophysics_Sauter.pdf
  file_size: 3012737
  relation: main_file
  success: 1
file_date_updated: 2026-07-28T06:48:08Z
has_accepted_license: '1'
intvolume: '        64'
issue: '1'
language:
- iso: eng
month: '03'
oa: 1
oa_version: Published Version
project:
- _id: fc2ed2f7-9c52-11eb-aca3-c01059dda49c
  call_identifier: H2020
  grant_number: '101034413'
  name: 'IST-BRIDGE: International postdoctoral program'
publication: Reviews of Geophysics
publication_identifier:
  eissn:
  - 1944-9208
  issn:
  - 8755-1209
publication_status: published
publisher: Wiley
quality_controlled: '1'
researchdata_availability: no
scopus_import: '1'
status: public
supplementarymaterial: no
title: Glacier-atmosphere interactions and feedbacks in high-mountain regions - A
  review
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 64
year: '2026'
...
---
_id: '21145'
abstract:
- lang: eng
  text: 'Protein conformational energy landscapes are shaped not only by intramolecular
    interactions but also by their environment. In protein crystals and protein-protein
    complexes, intermolecular contacts alter this energy landscape, but the exact
    nature of this alteration is difficult to decipher. Understanding how the crystal
    lattice affects protein dynamics is crucial for crystallography-based studies
    of motion, yet its influence on collective motions remains unclear. Aromatic ring
    flips in the hydrophobic core represent sensitive probes of such dynamics. Here,
    we compare the kinetics of aromatic ring flips in the protein GB1 in crystals,
    in complex with its binding partner IgG, and in solution, combining advanced isotope
    labeling with quantitative NMR methods. We show that rings in the core flip nearly
    a thousand times less frequently in crystals than in solution. Enhanced-sampling
    molecular dynamics simulations, based on a new crystal structure, reproduce these
    elevated barriers and reveal how the crystal restrains motions. '
acknowledged_ssus:
- _id: NMR
- _id: LifeSc
acknowledgement: "We thank Nikolai R. Skrynnikov and Olga O. Lebedenko (St. Petersburg)
  for insightful discussions and for performing exploratory MD simulations. We are
  grateful to Tobias Schubeis (Lyon) for advice with GB1 crystallization, and Rebecca
  Schmid for initial crystallization trials.\r\nWe thank Sebastian Falkner for assistance
  with constructing the structural model of the IgG:GB1 complex.\r\nThis research
  was supported by the Scientific Service Units (SSU) of Institute of Science and
  Technology Austria (ISTA) through resources provided by the Nuclear Magnetic Resonance
  and the Lab Support Facilities. We thank Petra Rovó and Margarita Valhondo Falcón
  for excellent support of the NMR facility.\r\nLea M. Becker is recipient of a DOC
  fellowship of the Austrian Academy of Sciences at the Institute of Science and Technology
  Austria (grant no. PR10660EAW01). Christophe Chipot acknowledges the European Research
  Council (grant project 101097272 ``MilliInMicro'') and the Métropole du Grand Nancy
  (grant project ``ARC''). BM07-FIP2 is supported by the French ANR PIA3 (France 2030)
  EquipEx+ project MAGNIFIX under grant agreement ANR-21-ESRE-0011."
article_processing_charge: No
author:
- first_name: Lea Marie
  full_name: Becker, Lea Marie
  id: 36336939-eb97-11eb-a6c2-c83f1214ca79
  last_name: Becker
  orcid: 0000-0002-6401-5151
- first_name: Paul
  full_name: Schanda, Paul
  id: 7B541462-FAF6-11E9-A490-E8DFE5697425
  last_name: Schanda
  orcid: 0000-0002-9350-7606
- first_name: Christophe
  full_name: Chipot, Christophe
  last_name: Chipot
citation:
  ama: Becker LM, Schanda P, Chipot C. Additional Data for “Aromatic Ring Flips Reveal
    Reshaping of Protein Dynamics in Crystals and Complexes.” 2026. doi:<a href="https://doi.org/10.15479/AT-ISTA-21145">10.15479/AT-ISTA-21145</a>
  apa: Becker, L. M., Schanda, P., &#38; Chipot, C. (2026). Additional Data for “Aromatic
    Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes.” Institute
    of Science and Technology Austria. <a href="https://doi.org/10.15479/AT-ISTA-21145">https://doi.org/10.15479/AT-ISTA-21145</a>
  chicago: Becker, Lea Marie, Paul Schanda, and Christophe Chipot. “Additional Data
    for ‘Aromatic Ring Flips Reveal Reshaping of Protein Dynamics in Crystals and
    Complexes.’” Institute of Science and Technology Austria, 2026. <a href="https://doi.org/10.15479/AT-ISTA-21145">https://doi.org/10.15479/AT-ISTA-21145</a>.
  ieee: L. M. Becker, P. Schanda, and C. Chipot, “Additional Data for ‘Aromatic Ring
    Flips Reveal Reshaping of Protein Dynamics in Crystals and Complexes.’” Institute
    of Science and Technology Austria, 2026.
  ista: Becker LM, Schanda P, Chipot C. 2026. Additional Data for ‘Aromatic Ring Flips
    Reveal Reshaping of Protein Dynamics in Crystals and Complexes’, Institute of
    Science and Technology Austria, <a href="https://doi.org/10.15479/AT-ISTA-21145">10.15479/AT-ISTA-21145</a>.
  mla: Becker, Lea Marie, et al. <i>Additional Data for “Aromatic Ring Flips Reveal
    Reshaping of Protein Dynamics in Crystals and Complexes.”</i> Institute of Science
    and Technology Austria, 2026, doi:<a href="https://doi.org/10.15479/AT-ISTA-21145">10.15479/AT-ISTA-21145</a>.
  short: L.M. Becker, P. Schanda, C. Chipot, (2026).
contributor:
- contributor_type: researcher
  first_name: Haohao
  last_name: Fu
- contributor_type: researcher
  first_name: Benjamin
  id: 71cda2f3-e604-11ee-a1df-da10587eda3f
  last_name: Tatman
- contributor_type: researcher
  first_name: Matthias
  last_name: Dreydoppel
- contributor_type: researcher
  first_name: Anna
  id: 9fb2a840-89e1-11ee-a8b7-cc5c7ba62471
  last_name: Kapitonova
- contributor_type: researcher
  first_name: Daniel
  id: 302BADF6-85FC-11EA-9E3B-B9493DDC885E
  last_name: Balazs
  orcid: 0000-0001-7597-043X
- contributor_type: researcher
  first_name: Ulrich
  last_name: Weininger
- contributor_type: researcher
  first_name: Sylvain
  last_name: Engilberge
corr_author: '1'
date_created: 2026-02-05T13:54:39Z
date_published: 2026-02-09T00:00:00Z
date_updated: 2026-07-28T06:59:15Z
day: '09'
ddc:
- '572'
department:
- _id: GradSch
- _id: PaSc
doi: 10.15479/AT-ISTA-21145
file:
- access_level: open_access
  checksum: 02a419cce8cea450bc952f35488d2df5
  content_type: text/plain
  creator: lbecker
  date_created: 2026-02-05T13:52:37Z
  date_updated: 2026-02-05T13:52:37Z
  file_id: '21146'
  file_name: README.txt
  file_size: 4263
  relation: table_of_contents
- access_level: open_access
  checksum: b0b82b1aa73985b0b308a3fa52d21aea
  content_type: application/zip
  creator: lbecker
  date_created: 2026-02-05T13:52:41Z
  date_updated: 2026-02-05T13:52:41Z
  file_id: '21147'
  file_name: Research_Data.zip
  file_size: 50647107
  relation: main_file
  success: 1
file_date_updated: 2026-02-05T13:52:41Z
has_accepted_license: '1'
license: https://creativecommons.org/licenses/by-nc/4.0/
month: '02'
oa: 1
oa_version: Published Version
project:
- _id: 7be609c4-9f16-11ee-852c-85015ce2b9b0
  grant_number: '26777'
  name: Exploring protein dynamics by solid-state MAS NMR through specific labeling
    approaches
publisher: Institute of Science and Technology Austria
related_material:
  record:
  - id: '20641'
    relation: earlier_version
    status: public
  - id: '22105'
    relation: used_in_publication
    status: public
status: public
title: Additional Data for "Aromatic Ring Flips Reveal Reshaping of Protein Dynamics
  in Crystals and Complexes"
tmp:
  image: /images/cc_by_nc.png
  legal_code_url: https://creativecommons.org/licenses/by-nc/4.0/legalcode
  name: Creative Commons Attribution-NonCommercial 4.0 International (CC BY-NC 4.0)
  short: CC BY-NC (4.0)
type: research_data
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2026'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '20935'
abstract:
- lang: eng
  text: In situ cryo-electron tomography (cryo-ET) has emerged as the method of choice
    to investigate the structures of biomolecules in their native context. However,
    challenges remain for the efficient production and sharing of large-scale cryo-ET
    datasets. Here, we combined cryogenic plasma-based focused ion beam (cryo-PFIB)
    milling with recent advances in cryo-ET acquisition and processing to generate
    a dataset of 1,829 annotated tomograms of the green alga Chlamydomonas reinhardtii,
    which we provide as a community resource to drive method development and inspire
    biological discovery. To assay data quality, we performed subtomogram averaging
    of both soluble and membrane-bound complexes ranging in size from >3 MDa to ∼200
    kDa, including 80S ribosomes, Rubisco, nucleosomes, microtubules, clathrin, photosystem
    II, and mitochondrial ATP synthase. The majority of these density maps reached
    sub-nanometer resolution, demonstrating the potential of this C. reinhardtii dataset
    as well as the promise of modern cryo-ET workflows and open data sharing to empower
    visual proteomics.
acknowledgement: Calculations were performed at the Max Planck Institute of Biochemistry
  and the Raven Supercomputer of the Max Planck Computing and Data Facility (MPCDF)
  in Garching, Germany; at the sciCORE (http://scicore.unibas.ch/) scientific computing
  center at the University of Basel, Switzerland; and at Thermo Fisher Scientific,
  in Eindhoven, the Netherlands. This work was supported by Thermo Fisher Scientific.
  All lamella preparations and tilt-series collections used in this work were conducted
  at Thermo Fisher R&D facilities in Brno and Eindhoven, utilizing Arctis and Krios
  microscopes. This work was also supported by the ERC consolidator grant “cryOcean”
  (fulfilled by the Swiss State Secretariat for Education, Research and Innovation,
  M822.00045) as well as a Swiss Nanoscience Institute PhD school grant to B.D.E.
  and P.V.d.S., an EMBO long-term postdoctoral fellowship (ALTF-383-2022) to G.T.,
  an SNSF Postdoctoral Fellowship (project 210561) to F.W., a Boehringer Ingelheim
  Fonds fellowship to L.L., and by the Max Planck Society to J.A.G.B. and J.M.P.
article_processing_charge: Yes (in subscription journal)
article_type: original
author:
- first_name: Ron
  full_name: Kelley, Ron
  last_name: Kelley
- first_name: Sagar
  full_name: Khavnekar, Sagar
  last_name: Khavnekar
- first_name: Ricardo D.
  full_name: Righetto, Ricardo D.
  last_name: Righetto
- first_name: Jessica
  full_name: Heebner, Jessica
  last_name: Heebner
- first_name: Martin
  full_name: Obr, Martin
  id: 4741CA5A-F248-11E8-B48F-1D18A9856A87
  last_name: Obr
  orcid: 0000-0003-1756-6564
- first_name: Xianjun
  full_name: Zhang, Xianjun
  last_name: Zhang
- first_name: Saikat
  full_name: Chakraborty, Saikat
  last_name: Chakraborty
- first_name: Grigory
  full_name: Tagiltsev, Grigory
  last_name: Tagiltsev
- first_name: Alicia
  full_name: Michael, Alicia
  id: 6437c950-2a03-11ee-914d-d6476dd7b75c
  last_name: Michael
  orcid: 0000-0002-6080-839X
- first_name: Sofie
  full_name: Van Dorst, Sofie
  last_name: Van Dorst
- first_name: Florent
  full_name: Waltz, Florent
  last_name: Waltz
- first_name: Caitlyn L.
  full_name: Mccafferty, Caitlyn L.
  last_name: Mccafferty
- first_name: Lorenz
  full_name: Lamm, Lorenz
  last_name: Lamm
- first_name: Simon
  full_name: Zufferey, Simon
  last_name: Zufferey
- first_name: Philippe
  full_name: Van Der Stappen, Philippe
  last_name: Van Der Stappen
- first_name: Hugo
  full_name: Van Den Hoek, Hugo
  last_name: Van Den Hoek
- first_name: Wojciech
  full_name: Wietrzynski, Wojciech
  last_name: Wietrzynski
- first_name: Pavol
  full_name: Harar, Pavol
  id: e03d953a-6e8c-11ef-99e4-f0717d385cd5
  last_name: Harar
  orcid: 0000-0001-5206-1794
- first_name: William
  full_name: Wan, William
  last_name: Wan
- first_name: John A.G.
  full_name: Briggs, John A.G.
  last_name: Briggs
- first_name: Jürgen M.
  full_name: Plitzko, Jürgen M.
  last_name: Plitzko
- first_name: Benjamin D.
  full_name: Engel, Benjamin D.
  last_name: Engel
- first_name: Abhay
  full_name: Kotecha, Abhay
  last_name: Kotecha
citation:
  ama: Kelley R, Khavnekar S, Righetto RD, et al. Toward community-driven visual proteomics
    with large-scale cryo-electron tomography of Chlamydomonas reinhardtii. <i>Molecular
    Cell</i>. 2026;86(1):213-230.e7. doi:<a href="https://doi.org/10.1016/j.molcel.2025.11.029">10.1016/j.molcel.2025.11.029</a>
  apa: Kelley, R., Khavnekar, S., Righetto, R. D., Heebner, J., Obr, M., Zhang, X.,
    … Kotecha, A. (2026). Toward community-driven visual proteomics with large-scale
    cryo-electron tomography of Chlamydomonas reinhardtii. <i>Molecular Cell</i>.
    Elsevier. <a href="https://doi.org/10.1016/j.molcel.2025.11.029">https://doi.org/10.1016/j.molcel.2025.11.029</a>
  chicago: Kelley, Ron, Sagar Khavnekar, Ricardo D. Righetto, Jessica Heebner, Martin
    Obr, Xianjun Zhang, Saikat Chakraborty, et al. “Toward Community-Driven Visual
    Proteomics with Large-Scale Cryo-Electron Tomography of Chlamydomonas Reinhardtii.”
    <i>Molecular Cell</i>. Elsevier, 2026. <a href="https://doi.org/10.1016/j.molcel.2025.11.029">https://doi.org/10.1016/j.molcel.2025.11.029</a>.
  ieee: R. Kelley <i>et al.</i>, “Toward community-driven visual proteomics with large-scale
    cryo-electron tomography of Chlamydomonas reinhardtii,” <i>Molecular Cell</i>,
    vol. 86, no. 1. Elsevier, p. 213–230.e7, 2026.
  ista: Kelley R, Khavnekar S, Righetto RD, Heebner J, Obr M, Zhang X, Chakraborty
    S, Tagiltsev G, Michael AK, Van Dorst S, Waltz F, Mccafferty CL, Lamm L, Zufferey
    S, Van Der Stappen P, Van Den Hoek H, Wietrzynski W, Harar P, Wan W, Briggs JAG,
    Plitzko JM, Engel BD, Kotecha A. 2026. Toward community-driven visual proteomics
    with large-scale cryo-electron tomography of Chlamydomonas reinhardtii. Molecular
    Cell. 86(1), 213–230.e7.
  mla: Kelley, Ron, et al. “Toward Community-Driven Visual Proteomics with Large-Scale
    Cryo-Electron Tomography of Chlamydomonas Reinhardtii.” <i>Molecular Cell</i>,
    vol. 86, no. 1, Elsevier, 2026, p. 213–230.e7, doi:<a href="https://doi.org/10.1016/j.molcel.2025.11.029">10.1016/j.molcel.2025.11.029</a>.
  short: R. Kelley, S. Khavnekar, R.D. Righetto, J. Heebner, M. Obr, X. Zhang, S.
    Chakraborty, G. Tagiltsev, A.K. Michael, S. Van Dorst, F. Waltz, C.L. Mccafferty,
    L. Lamm, S. Zufferey, P. Van Der Stappen, H. Van Den Hoek, W. Wietrzynski, P.
    Harar, W. Wan, J.A.G. Briggs, J.M. Plitzko, B.D. Engel, A. Kotecha, Molecular
    Cell 86 (2026) 213–230.e7.
das_tickbox: '1'
dataavailabilitystatement: "Raw EM data are available at the EMPIAR under accession
  code EMPIAR: EMPIAR-11830. Annotation and processing information for all 1,829 tomograms
  are provided in spreadsheet format.153 The following subtomogram averages have been
  deposited at the Electron Microscopy Data Bank (EMDB): 80S ribosome (EMDB: EMD-51847),
  nucleosome (EMDB: EMD-19906), PSII (EMDB: EMD-51731), Rubisco (EMDB: EMD-51848),
  microtubule (EMDB: EMD-51804), clathrin (EMDB: EMD-51789), and ATP synthase (EMDB:
  EMD-51802). Segmentations shown in Figures 2 and 3 are deposited on Zenodo (https://doi.org/10.5281/zenodo.15875785).
  Particle positions and orientations used for STA, along with all resources derived
  from this work, are available on GitHub (https://github.com/Chromatin-Structure-Rhythms-Lab/ChlamyAnnotations).
  Reconstructed tomograms and annotations are also available to explore interactively
  at the CZII Cryo-ET Data Portal (DS-10302, https://cryoetdataportal.czscience.com/datasets/10302/).
  Raw data for cryo-PFIB/SEM slice-and-view of a whole C. reinhardtii cell has also
  been deposited (EMPIAR: EMPIAR-11275).\r\n\r\nThis paper does not report original
  code.\r\n\r\nAny additional information required to reanalyze the data reported
  in this paper is available from the lead contact upon request."
date_created: 2026-01-04T23:01:36Z
date_published: 2026-01-08T00:00:00Z
date_updated: 2026-07-28T07:39:23Z
day: '08'
ddc:
- '570'
department:
- _id: AlMi
doi: 10.1016/j.molcel.2025.11.029
file:
- access_level: open_access
  checksum: 96a2f8519124d1a0d9de8d2594bf7147
  content_type: application/pdf
  creator: dernst
  date_created: 2026-07-28T07:38:45Z
  date_updated: 2026-07-28T07:38:45Z
  file_id: '22599'
  file_name: 2026_MolecularCell_Kelley.pdf
  file_size: 26749637
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intvolume: '        86'
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language:
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month: '01'
oa: 1
oa_version: Published Version
page: 213-230.e7
publication: Molecular Cell
publication_identifier:
  eissn:
  - 1097-4164
  issn:
  - 1097-2765
publication_status: published
publisher: Elsevier
quality_controlled: '1'
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Toward community-driven visual proteomics with large-scale cryo-electron tomography
  of Chlamydomonas reinhardtii
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 86
year: '2026'
...
---
OA_place: repository
OA_type: green
_id: '20858'
abstract:
- lang: eng
  text: Targeted antigen delivery to immune cells, particularly dendritic cells, has
    emerged as a promising strategy to enhance therapeutic efficacy of vaccines, while
    minimizing adverse effects associated with conventional immunization. In this
    study, we use our previously described small glycomimetic molecule that is selectively
    recognized by the Langerhans cell (LC)-specific surface receptor Langerin and
    demonstrate specific delivery of protein antigens to these specialized dendritic
    cells. Our results show that Langerin-mediated antigen delivery significantly
    enhances the immune response in vivo, resulting in increased expansion and activation
    of antigen-specific T cells, compared to immunization with unmodified antigen.
    We demonstrate the feasibility of our LC-targeted platform for immune cell-specific
    immunization with protein antigen and underscore the potential of LCs as an access
    point for next-generation vaccines and immunotherapies.
acknowledgement: This project was generously supported by Seedfinancing (grant no.
  P2282679) of the Austrian Bundesministerium für Digitalisierung und Wirtschaftsstandort
  and the Bundesministerium für Klimaschutz, Umwelt, Energie, Mobilität, Innovation,
  und Technologie, handled by the Austrian Wirtschaftsservice (aws), as well as by
  Life Science Call 2022 (grant no. FO999896442) of the Austrian Research Promotion
  Agency (FFG). We thank Mag. Michael Schunn from the PCF of the Institute of Science
  and Technology Austria for his continuous technical support.
article_processing_charge: No
article_type: original
author:
- first_name: Ramona
  full_name: Rica, Ramona
  last_name: Rica
- first_name: Klara
  full_name: Klein, Klara
  last_name: Klein
- first_name: Litty
  full_name: Johnson, Litty
  last_name: Johnson
- first_name: Gabriele
  full_name: Carta, Gabriele
  last_name: Carta
- first_name: Mirza
  full_name: Sarcevic, Mirza
  last_name: Sarcevic
- first_name: Freyja
  full_name: Langer, Freyja
  id: 3C1BE782-F248-11E8-B48F-1D18A9856A87
  last_name: Langer
- first_name: Christoph
  full_name: Rademacher, Christoph
  last_name: Rademacher
- first_name: Robert
  full_name: Wawrzinek, Robert
  last_name: Wawrzinek
- first_name: Federica
  full_name: Quattrone, Federica
  last_name: Quattrone
- first_name: Florian
  full_name: Sparber, Florian
  last_name: Sparber
biorxivid: 1
citation:
  ama: Rica R, Klein K, Johnson L, et al. Langerhans cell-targeted protein delivery
    enhances antigen-specific cellular immune response. <i>Molecular Therapy</i>.
    2026;34(1):397-406. doi:<a href="https://doi.org/10.1016/j.ymthe.2025.10.008">10.1016/j.ymthe.2025.10.008</a>
  apa: Rica, R., Klein, K., Johnson, L., Carta, G., Sarcevic, M., Langer, F., … Sparber,
    F. (2026). Langerhans cell-targeted protein delivery enhances antigen-specific
    cellular immune response. <i>Molecular Therapy</i>. Elsevier. <a href="https://doi.org/10.1016/j.ymthe.2025.10.008">https://doi.org/10.1016/j.ymthe.2025.10.008</a>
  chicago: Rica, Ramona, Klara Klein, Litty Johnson, Gabriele Carta, Mirza Sarcevic,
    Freyja Langer, Christoph Rademacher, Robert Wawrzinek, Federica Quattrone, and
    Florian Sparber. “Langerhans Cell-Targeted Protein Delivery Enhances Antigen-Specific
    Cellular Immune Response.” <i>Molecular Therapy</i>. Elsevier, 2026. <a href="https://doi.org/10.1016/j.ymthe.2025.10.008">https://doi.org/10.1016/j.ymthe.2025.10.008</a>.
  ieee: R. Rica <i>et al.</i>, “Langerhans cell-targeted protein delivery enhances
    antigen-specific cellular immune response,” <i>Molecular Therapy</i>, vol. 34,
    no. 1. Elsevier, pp. 397–406, 2026.
  ista: Rica R, Klein K, Johnson L, Carta G, Sarcevic M, Langer F, Rademacher C, Wawrzinek
    R, Quattrone F, Sparber F. 2026. Langerhans cell-targeted protein delivery enhances
    antigen-specific cellular immune response. Molecular Therapy. 34(1), 397–406.
  mla: Rica, Ramona, et al. “Langerhans Cell-Targeted Protein Delivery Enhances Antigen-Specific
    Cellular Immune Response.” <i>Molecular Therapy</i>, vol. 34, no. 1, Elsevier,
    2026, pp. 397–406, doi:<a href="https://doi.org/10.1016/j.ymthe.2025.10.008">10.1016/j.ymthe.2025.10.008</a>.
  short: R. Rica, K. Klein, L. Johnson, G. Carta, M. Sarcevic, F. Langer, C. Rademacher,
    R. Wawrzinek, F. Quattrone, F. Sparber, Molecular Therapy 34 (2026) 397–406.
dataavailabilitystatement: The data that support the findings of this study are available
  on request from the corresponding authors.
date_created: 2025-12-28T23:01:26Z
date_published: 2026-01-07T00:00:00Z
date_updated: 2026-07-28T07:37:08Z
day: '07'
department:
- _id: PreCl
doi: 10.1016/j.ymthe.2025.10.008
external_id:
  biorxivid:
  - 10.1101/2025.05.05.652195
intvolume: '        34'
issue: '1'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://doi.org/10.1101/2025.05.05.652195
month: '01'
oa: 1
oa_version: Preprint
page: 397-406
publication: Molecular Therapy
publication_identifier:
  eissn:
  - 1525-0024
  issn:
  - 1525-0016
publication_status: published
publisher: Elsevier
quality_controlled: '1'
researchdata_availability: upon request
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Langerhans cell-targeted protein delivery enhances antigen-specific cellular
  immune response
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 34
year: '2026'
...
---
OA_type: closed access
_id: '20537'
abstract:
- lang: eng
  text: In this personal account, I describe the work performed in my research group
    on the development of methods that harness heterogeneous photocatalysts for light-mediated
    nickel-catalyzed cross-couplings. This includes catalytic systems using carbon
    nitride materials, dye-sensitized TiO₂, covalent organic frameworks (COFs), and
    conjugated polymers. The rationale behind the selection of materials and how their
    use led to the identification of catalyst deactivation, structure–activity relationships,
    and future opportunities is discussed.
article_processing_charge: No
article_type: original
author:
- first_name: Bartholomäus
  full_name: Pieber, Bartholomäus
  id: 93e5e5b2-0da6-11ed-8a41-af589a024726
  last_name: Pieber
  orcid: 0000-0001-8689-388X
citation:
  ama: Pieber B. Photochemical cross-couplings using semiconducting materials. <i>Synlett</i>.
    2026;37(1):43-54. doi:<a href="https://doi.org/10.1055/a-2690-9269">10.1055/a-2690-9269</a>
  apa: Pieber, B. (2026). Photochemical cross-couplings using semiconducting materials.
    <i>Synlett</i>. Georg Thieme Verlag. <a href="https://doi.org/10.1055/a-2690-9269">https://doi.org/10.1055/a-2690-9269</a>
  chicago: Pieber, Bartholomäus. “Photochemical Cross-Couplings Using Semiconducting
    Materials.” <i>Synlett</i>. Georg Thieme Verlag, 2026. <a href="https://doi.org/10.1055/a-2690-9269">https://doi.org/10.1055/a-2690-9269</a>.
  ieee: B. Pieber, “Photochemical cross-couplings using semiconducting materials,”
    <i>Synlett</i>, vol. 37, no. 1. Georg Thieme Verlag, pp. 43–54, 2026.
  ista: Pieber B. 2026. Photochemical cross-couplings using semiconducting materials.
    Synlett. 37(1), 43–54.
  mla: Pieber, Bartholomäus. “Photochemical Cross-Couplings Using Semiconducting Materials.”
    <i>Synlett</i>, vol. 37, no. 1, Georg Thieme Verlag, 2026, pp. 43–54, doi:<a href="https://doi.org/10.1055/a-2690-9269">10.1055/a-2690-9269</a>.
  short: B. Pieber, Synlett 37 (2026) 43–54.
corr_author: '1'
das_tickbox: '1'
date_created: 2025-10-26T23:01:35Z
date_published: 2026-01-01T00:00:00Z
date_updated: 2026-07-28T07:42:47Z
day: '01'
department:
- _id: BaPi
doi: 10.1055/a-2690-9269
external_id:
  isi:
  - '001582268500001'
intvolume: '        37'
isi: 1
issue: '1'
language:
- iso: eng
month: '01'
oa_version: None
page: 43-54
publication: Synlett
publication_identifier:
  eissn:
  - 1437-2096
  issn:
  - 0936-5214
publication_status: published
publisher: Georg Thieme Verlag
quality_controlled: '1'
scopus_import: '1'
status: public
title: Photochemical cross-couplings using semiconducting materials
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 37
year: '2026'
...
---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
_id: '21987'
abstract:
- lang: eng
  text: 'We introduce JODIE, a genetic joint modeling approach that estimates how
    DNA loci influence human traits by partitioning genetic effects into four components:
    direct effects (from a child’s alleles), indirect maternal and paternal effects
    (from parents’ alleles), and parent-of-origin (PofO) effects (dependent on parental
    transmission of alleles), while uniquely accounting for assortative mating. We
    analyze 30,000 child-mother-father trios from the Estonian Biobank and the Norwegian
    Mother, Father, and Child Cohort, focusing on height, body mass index, and childhood
    educational test scores. We find direct effects to be the largest contributor
    to trait variation, but combined, indirect parental and PofO effects are similarly
    substantial. We support our results by within-family genome-wide association testing
    and identify 276 independently associated DNA regions with a complex interplay
    between direct, indirect, and PofO effects. By joint modeling, we show that direct,
    indirect, and PofO effects collectively shape human phenotypic variation across
    loci genome-wide.'
acknowledged_ssus:
- _id: ScienComp
acknowledgement: "We thank Zoltan Kutalik, Peter Visscher, and members of the Robinson
  group at ISTA for their comments, which improved this manuscript. This work was
  funded by an SNSF Eccellenza Grant to M.R.R. (PCEGP3-181181) and by core funding
  from the Institute of Science and Technology Austria.\r\nThe Norwegian Mother, Father,
  and Child Cohort Study is supported by the Norwegian Ministry of Health and Care
  Services and the Ministry of Education and Research. We are grateful to all the
  participating families in Norway who take part in this on-going cohort study. We
  thank the Norwegian Institute of Public Health (NIPH) for generating high-quality
  genomic data. The research is part of the HARVEST collaboration, supported by the
  Research Council of Norway (#229624). We also thank the NORMENT Center for providing
  genotype data, funded by the Research Council of Norway (#223273), South East Norway
  Health Authorities, and Stiftelsen Kristian Gerhard Jebsen, and in collaboration
  with deCODE Genetics. We further thank the Center for Diabetes Research, the University
  of Bergen for providing genotype data funded by the ERC AdG project SELECTionPREDISPOSED,
  Stiftelsen Kristian Gerhard Jebsen, Trond Mohn Foundation, the Research Council
  of Norway, the Novo Nordisk Foundation, the University of Bergen, and the Western
  Norway Health Authorities. The MoBa work was performed on the TSD (Tjeneste for
  Sensitive Data) facilities, owned by the University of Oslo, operated and developed
  by the TSD service group at the University of Oslo, IT Department (USIT, tsd-drift@usit.uio.no).
  E.Y. is supported by the European Union (grant numbers 101045526 and 101073237)
  and the Research Council of Norway (grant numbers 336078, 288083, and 331640).\r\nWe
  would like to acknowledge the participants and investigators of the Generation Scotland
  Cohort study. Generation Scotland received core support from the Chief Scientist
  Office of the Scottish Government Health Directorates (CZD/16/6) and the Scottish
  Funding Council (HR03006). Genotyping and methylation typing of the GS:SFHS samples
  was carried out by the Genetics Core Laboratory at the Wellcome Trust Clinical Research
  Facility, Edinburgh, Scotland and was funded by the Medical Research Council UK
  and the Wellcome Trust (Wellcome Trust Strategic Award “STratifying Resilience and
  Depression Longitudinally” [STRADL] ref. 104036/Z/14/Z).\r\nWe would like to thank
  and acknowledge the participants and investigators of the Estonian Biobank (EstBB)
  study. The research was conducted using the Estonian Center of Genomics/Roadmap
  II funded by the Estonian Research Council (project number TT17).\r\nNorwegian analyses
  were performed on resources provided by Sigma2 - the National Infrastructure for
  High-Performance Computing and Data Storage in Norway. Estonian Data analysis was
  carried out in the High-Performance Computing Center cloud provided by University
  of Tartu. Analysis of the Generation Scotland data and the summary statistics obtained
  from the other analyses was conducted at IST Austria and is supported by the Scientific
  Service Units (SSU) of IST Austria through resources provided by Scientific Computing
  (SciComp)."
article_number: '101277'
article_processing_charge: Yes
article_type: original
author:
- first_name: Ilse
  full_name: Krätschmer, Ilse
  id: 30d4014e-7753-11eb-b44b-db6d61112e73
  last_name: Krätschmer
  orcid: 0000-0002-5636-9259
- first_name: Laura
  full_name: Hegemann, Laura
  last_name: Hegemann
- first_name: Robin J.
  full_name: Hofmeister, Robin J.
  last_name: Hofmeister
- first_name: Elizabeth C.
  full_name: Corfield, Elizabeth C.
  last_name: Corfield
- first_name: Mahdi
  full_name: Mahmoudi, Mahdi
  last_name: Mahmoudi
- first_name: Olivier
  full_name: Delaneau, Olivier
  last_name: Delaneau
- first_name: Ole A.
  full_name: Andreassen, Ole A.
  last_name: Andreassen
- first_name: Archie
  full_name: Campbell, Archie
  last_name: Campbell
- first_name: Caroline
  full_name: Hayward, Caroline
  last_name: Hayward
- first_name: Riccardo E.
  full_name: Marioni, Riccardo E.
  last_name: Marioni
- first_name: Eivind
  full_name: Ystrom, Eivind
  last_name: Ystrom
- first_name: Alexandra
  full_name: Havdahl, Alexandra
  last_name: Havdahl
- first_name: Matthew Richard
  full_name: Robinson, Matthew Richard
  id: E5D42276-F5DA-11E9-8E24-6303E6697425
  last_name: Robinson
  orcid: 0000-0001-8982-8813
citation:
  ama: Krätschmer I, Hegemann L, Hofmeister RJ, et al. Separating direct, indirect,
    and parent-of-origin genetic effects in the human population. <i>Cell Genomics</i>.
    2026;6(7). doi:<a href="https://doi.org/10.1016/j.xgen.2026.101277">10.1016/j.xgen.2026.101277</a>
  apa: Krätschmer, I., Hegemann, L., Hofmeister, R. J., Corfield, E. C., Mahmoudi,
    M., Delaneau, O., … Robinson, M. R. (2026). Separating direct, indirect, and parent-of-origin
    genetic effects in the human population. <i>Cell Genomics</i>. Elsevier. <a href="https://doi.org/10.1016/j.xgen.2026.101277">https://doi.org/10.1016/j.xgen.2026.101277</a>
  chicago: Krätschmer, Ilse, Laura Hegemann, Robin J. Hofmeister, Elizabeth C. Corfield,
    Mahdi Mahmoudi, Olivier Delaneau, Ole A. Andreassen, et al. “Separating Direct,
    Indirect, and Parent-of-Origin Genetic Effects in the Human Population.” <i>Cell
    Genomics</i>. Elsevier, 2026. <a href="https://doi.org/10.1016/j.xgen.2026.101277">https://doi.org/10.1016/j.xgen.2026.101277</a>.
  ieee: I. Krätschmer <i>et al.</i>, “Separating direct, indirect, and parent-of-origin
    genetic effects in the human population,” <i>Cell Genomics</i>, vol. 6, no. 7.
    Elsevier, 2026.
  ista: Krätschmer I, Hegemann L, Hofmeister RJ, Corfield EC, Mahmoudi M, Delaneau
    O, Andreassen OA, Campbell A, Hayward C, Marioni RE, Ystrom E, Havdahl A, Robinson
    MR. 2026. Separating direct, indirect, and parent-of-origin genetic effects in
    the human population. Cell Genomics. 6(7), 101277.
  mla: Krätschmer, Ilse, et al. “Separating Direct, Indirect, and Parent-of-Origin
    Genetic Effects in the Human Population.” <i>Cell Genomics</i>, vol. 6, no. 7,
    101277, Elsevier, 2026, doi:<a href="https://doi.org/10.1016/j.xgen.2026.101277">10.1016/j.xgen.2026.101277</a>.
  short: I. Krätschmer, L. Hegemann, R.J. Hofmeister, E.C. Corfield, M. Mahmoudi,
    O. Delaneau, O.A. Andreassen, A. Campbell, C. Hayward, R.E. Marioni, E. Ystrom,
    A. Havdahl, M.R. Robinson, Cell Genomics 6 (2026).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: "Information on how to access the MoBaPsychGen post-imputation
  QC data are available here: https://www.fhi.no/en/me/the-psychgen-centre-for-genetic-epidemiology-and-mental-health/access-to-genetic-data-after-quality-control-by-the-mobapsychgen-pipeline-v/.\r\nEstonian
  Biobank data (https://genomics.ut.ee/en/content/estonian-biobank) were used in this
  project. For access to be granted to the Estonian Biobank genotypic and corresponding
  phenotypic data, a preliminary application must be presented to the oversight committee,
  who must first approve the project. Ethics permission must then be obtained from
  the Estonian Committee on Bioethics and Human Research. Finally, a full project
  must be submitted and approved by the Estonian Biobank.\r\nAccess to the Generation
  Scotland data is available with appropriate permission from the Generation Scotland
  Access Committee. Applications should be made to access@generationscotland.org (https://genscot.ed.ac.uk/).\r\nThe
  code for JODIE developed in this work is open source and is publicly available on
  zenodo (https://doi.org/10.5281/zenodo.19593928) and GitHub (https://github.com/medical-genomics-group/JODIE).\r\nHaplotype
  Reference Consortium Release 1.1 data (https://ega-archive.org/datasets/EGAD00001002729)
  are available by application to a Data Access Committee (DAC) of the Wellcome Trust
  Sanger Institute.\r\nThe Common Metabolic Diseases Atlas can be accessed here: https://cmdga.org."
date_created: 2026-06-10T07:39:08Z
date_published: 2026-07-08T00:00:00Z
date_updated: 2026-07-28T07:27:01Z
day: '08'
ddc:
- '570'
department:
- _id: MaRo
doi: 10.1016/j.xgen.2026.101277
external_id:
  pmid:
  - '40909755'
file:
- access_level: open_access
  checksum: f896b510480d2d4e4a7fd46c2e2761f4
  content_type: application/pdf
  creator: dernst
  date_created: 2026-07-28T07:24:50Z
  date_updated: 2026-07-28T07:24:50Z
  file_id: '22597'
  file_name: 2026_CellGenomics_Kraetschmer.pdf
  file_size: 3679297
  relation: main_file
  success: 1
file_date_updated: 2026-07-28T07:24:50Z
has_accepted_license: '1'
intvolume: '         6'
issue: '7'
keyword:
- direct genetic effects
- DGE
- indirect genetic effects
- IGE
- parent-of-origin effects
- phenotypic variation
- assortative mating
- within-family GWAS
- MoBa
- EstBB
language:
- iso: eng
month: '07'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: 9B8D11D6-BA93-11EA-9121-9846C619BF3A
  grant_number: PCEGP3_181181
  name: Improving estimation and prediction of common complex disease risk
publication: Cell Genomics
publication_identifier:
  eissn:
  - 2666-979X
publication_status: published
publisher: Elsevier
quality_controlled: '1'
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Separating direct, indirect, and parent-of-origin genetic effects in the human
  population
tmp:
  image: /images/cc_by_nc_nd.png
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    (CC BY-NC-ND 4.0)
  short: CC BY-NC-ND (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 6
year: '2026'
...
---
OA_place: publisher
_id: '22258'
abstract:
- lang: eng
  text: "Uncovering the genetic architecture of complex traits and pinpointing causal
    molecular drivers require the ability to distinguish true signals from noise within
    massive, high-dimensional omics datasets. To extract meaningful biological insights
    from these datasets, such as identifying causal genetic variants and proteins,
    scalable and accurate inference methods are essential. To this end, this thesis
    develops novel Bayesian inference frameworks based on Vector Approximate Message
    Passing and demonstrates their effectiveness in the modeling of disease onset
    times and quantitative physical and clinical measures.\r\n\r\nFirst, we introduce
    gVAMP, a Bayesian framework tailored for Genome-Wide Association Studies that
    enables the joint modeling of quantitative complex traits across millions of genetic
    variants. gVAMP demonstrates superior accuracy in variable selection and out-of-sample
    polygenic risk prediction compared to state-of-the-art approaches. We model human
    height using 17 million whole-genome sequence variants from the UK Biobank, incorporating
    a vast number of rare variants and revealing novel associations. gVAMP achieves
    a prediction accuracy of approximately 46% for human height, representing the
    highest reported performance for this trait to date. \r\n\r\nSecond, we present
    vampW, a Bayesian framework for survival analysis applied to proteomic data. By
    effectively handling right-censoring and complex protein dependencies within the
    UK Biobank Pharma Proteomics Project dataset, vampW identifies 219 protein associations
    across 24 disease outcomes, the majority of which are not among the top marginal
    discoveries. We further adjust protein levels for exponential age effects, yielding
    1,308 associations and highlighting the sensitivity of the analysis to the chosen
    age-correction methodology. Finally, vampW improves upon the variable selection
    capabilities of the commonly used (penalized) variants of the Cox proportional
    hazards model and delivers state-of-the-art out-of-sample prediction of disease
    onset times.\r\n\r\nCollectively, these methods provide powerful tools for dissecting
    the genetic architecture of complex traits and the proteomic drivers of disease
    onset. Furthermore, by delivering accurate polygenic risk scores and precise predictions
    of onset times, this work advances the capabilities of personalized medicine and
    clinical risk stratification."
acknowledged_ssus:
- _id: ScienComp
acknowledgement: "This work was supported in part by the Swiss National Science Foundation
  through the\r\nEccellenza Grant \"Improving estimation and prediction of common
  complex disease risk\"\r\n(grant number PCEGP3_181181); the European Research Council
  through the grant\r\n\"Inference in High Dimensions: Light-speed Algorithms and
  Information Limits\" (grant\r\nnumber 101161364); and the Fondation Jean-Jacques
  et Felicia Lopez-Loreta through the\r\nPrix Lopez-Loretta 2019.\r\n"
alternative_title:
- ISTA Thesis
article_processing_charge: No
author:
- first_name: Al
  full_name: Depope, Al
  id: 0b77531d-dbcd-11ea-9d1d-a8eee0bf3830
  last_name: Depope
citation:
  ama: 'Depope A. From sparse selection to risk prediction: Approximate message passing
    for proteomic survival models and large-scale genomics. 2026. doi:<a href="https://doi.org/10.15479/AT-ISTA-22258">10.15479/AT-ISTA-22258</a>'
  apa: 'Depope, A. (2026). <i>From sparse selection to risk prediction: Approximate
    message passing for proteomic survival models and large-scale genomics</i>. Institute
    of Science and Technology Austria. <a href="https://doi.org/10.15479/AT-ISTA-22258">https://doi.org/10.15479/AT-ISTA-22258</a>'
  chicago: 'Depope, Al. “From Sparse Selection to Risk Prediction: Approximate Message
    Passing for Proteomic Survival Models and Large-Scale Genomics.” Institute of
    Science and Technology Austria, 2026. <a href="https://doi.org/10.15479/AT-ISTA-22258">https://doi.org/10.15479/AT-ISTA-22258</a>.'
  ieee: 'A. Depope, “From sparse selection to risk prediction: Approximate message
    passing for proteomic survival models and large-scale genomics,” Institute of
    Science and Technology Austria, 2026.'
  ista: 'Depope A. 2026. From sparse selection to risk prediction: Approximate message
    passing for proteomic survival models and large-scale genomics. Institute of Science
    and Technology Austria.'
  mla: 'Depope, Al. <i>From Sparse Selection to Risk Prediction: Approximate Message
    Passing for Proteomic Survival Models and Large-Scale Genomics</i>. Institute
    of Science and Technology Austria, 2026, doi:<a href="https://doi.org/10.15479/AT-ISTA-22258">10.15479/AT-ISTA-22258</a>.'
  short: 'A. Depope, From Sparse Selection to Risk Prediction: Approximate Message
    Passing for Proteomic Survival Models and Large-Scale Genomics, Institute of Science
    and Technology Austria, 2026.'
corr_author: '1'
das_tickbox: '1'
date_created: 2026-07-10T13:27:20Z
date_published: 2026-07-11T00:00:00Z
date_updated: 2026-07-28T07:08:15Z
day: '11'
ddc:
- '576'
- '610'
- '006'
degree_awarded: PhD
department:
- _id: GradSch
- _id: MaRo
- _id: MaMo
doi: 10.15479/AT-ISTA-22258
doi_confirm: '1'
file:
- access_level: open_access
  checksum: 9ab386790515628d957a194f30a7ccb4
  content_type: application/pdf
  creator: adepope
  date_created: 2026-07-13T14:52:19Z
  date_updated: 2026-07-13T14:52:19Z
  file_id: '22316'
  file_name: 2026_Depope_Al_Thesis.pdf
  file_size: 25109878
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  date_created: 2026-07-13T14:56:41Z
  date_updated: 2026-07-13T14:56:41Z
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  file_size: 1203199939
  relation: source_file
file_date_updated: 2026-07-13T14:56:41Z
has_accepted_license: '1'
keyword:
- Approximate Message Passing
- GWAS
- Genomics
- Proteomics
- Survival modeling
language:
- iso: eng
month: '07'
oa: 1
oa_version: Published Version
page: '169'
project:
- _id: 059876FA-7A3F-11EA-A408-12923DDC885E
  name: Prix Lopez-Loretta 2019 - Marco Mondelli
- _id: 911e6d1f-16d5-11f0-9cad-c5c68c6a1cdf
  grant_number: '101161364'
  name: 'Inference in High Dimensions: Light-speed Algorithms and Information Limits'
- _id: 9B8D11D6-BA93-11EA-9121-9846C619BF3A
  grant_number: PCEGP3_181181
  name: Improving estimation and prediction of common complex disease risk
publication_identifier:
  issn:
  - 2663-337X
publication_status: published
publisher: Institute of Science and Technology Austria
related_material:
  record:
  - id: '21488'
    relation: part_of_dissertation
    status: public
status: public
supervisor:
- first_name: Matthew Richard
  full_name: Robinson, Matthew Richard
  id: E5D42276-F5DA-11E9-8E24-6303E6697425
  last_name: Robinson
  orcid: 0000-0001-8982-8813
- first_name: Marco
  full_name: Mondelli, Marco
  id: 27EB676C-8706-11E9-9510-7717E6697425
  last_name: Mondelli
  orcid: 0000-0002-3242-7020
title: 'From sparse selection to risk prediction: Approximate message passing for
  proteomic survival models and large-scale genomics'
type: dissertation
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
year: '2026'
...
---
DOAJ_listed: '1'
OA_place: publisher
OA_type: gold
_id: '21488'
abstract:
- lang: eng
  text: Human height is a model for the genetic analysis of complex traits, and recent
    studies suggest the presence of thousands of common genetic variant associations
    and hundreds of low-frequency/rare variants. Here, we develop a new algorithmic
    paradigm based on approximate message passing (genomic vector approximate message
    passing [gVAMP]) for identifying DNA sequence variants associated with complex
    traits and common diseases in large-scale whole-genome sequencing (WGS) data.
    We show that gVAMP accurately localizes associations to variants with the correct
    frequency and position in the DNA, outperforming existing fine-mapping methods
    in selecting the appropriate genetic variants within WGS data. We then apply gVAMP
    to jointly model the relationship of tens of millions of WGS variants with human
    height in hundreds of thousands of UK Biobank individuals. We identify 59 rare
    variants and gene burden scores alongside many hundreds of DNA regions containing
    common variant associations and show that understanding the genetic basis of complex
    traits will require the joint analysis of hundreds of millions of variables measured
    on millions of people. The polygenic risk scores obtained from gVAMP have high
    accuracy (including a prediction accuracy of ∼46% for human height) and outperform
    current methods for downstream tasks such as mixed linear model association testing
    across 13 UK Biobank traits. In conclusion, gVAMP offers a scalable foundation
    for a wider range of analyses in WGS data.
acknowledgement: We thank Malgorzata Borczyk for creating the gene burden scores.
  We thank Robin Beaumont, Amedeo Roberto Esposito, Gareth Hawkes, Philip Schniter,
  Matthew Stephens, Pragya Sur, Peter Visscher, Michael Weedon, and Harry Wright for
  providing valuable suggestions and comments on earlier versions of the work. This
  project was funded by a Lopez-Loreta Prize to M.M., an SNSF Eccellenza Grant to
  M.R.R. (PCEGP3-181181), an ERC Starting Grant to M.M. (INF2, project number 101161364),
  and core funding from ISTA. High-performance computing was supported by the Scientific
  Service Units (SSU) of ISTA through resources provided by Scientific Computing (SciComp).
  We would like to acknowledge the participants and investigators of the UK Biobank
  study. We gratefully acknowledge the All of Us participants for their contributions,
  without whom this research would not have been possible. We also thank the National
  Institutes of Health All of Us Research Program for making available the participant
  data (and/or samples and/or cohort) examined in this study.
article_number: '101162'
article_processing_charge: Yes
article_type: original
author:
- first_name: Al
  full_name: Depope, Al
  id: 0b77531d-dbcd-11ea-9d1d-a8eee0bf3830
  last_name: Depope
- first_name: Jakub
  full_name: Bajzik, Jakub
  id: b995e25b-8c4b-11ed-a6d8-f71b7bcd6122
  last_name: Bajzik
- first_name: Marco
  full_name: Mondelli, Marco
  id: 27EB676C-8706-11E9-9510-7717E6697425
  last_name: Mondelli
  orcid: 0000-0002-3242-7020
- first_name: Matthew Richard
  full_name: Robinson, Matthew Richard
  id: E5D42276-F5DA-11E9-8E24-6303E6697425
  last_name: Robinson
  orcid: 0000-0001-8982-8813
citation:
  ama: Depope A, Bajzik J, Mondelli M, Robinson MR. Joint modeling of whole-genome
    sequencing data for human height via approximate message passing. <i>Cell Genomics</i>.
    2026;6(5). doi:<a href="https://doi.org/10.1016/j.xgen.2026.101162">10.1016/j.xgen.2026.101162</a>
  apa: Depope, A., Bajzik, J., Mondelli, M., &#38; Robinson, M. R. (2026). Joint modeling
    of whole-genome sequencing data for human height via approximate message passing.
    <i>Cell Genomics</i>. Elsevier. <a href="https://doi.org/10.1016/j.xgen.2026.101162">https://doi.org/10.1016/j.xgen.2026.101162</a>
  chicago: Depope, Al, Jakub Bajzik, Marco Mondelli, and Matthew Richard Robinson.
    “Joint Modeling of Whole-Genome Sequencing Data for Human Height via Approximate
    Message Passing.” <i>Cell Genomics</i>. Elsevier, 2026. <a href="https://doi.org/10.1016/j.xgen.2026.101162">https://doi.org/10.1016/j.xgen.2026.101162</a>.
  ieee: A. Depope, J. Bajzik, M. Mondelli, and M. R. Robinson, “Joint modeling of
    whole-genome sequencing data for human height via approximate message passing,”
    <i>Cell Genomics</i>, vol. 6, no. 5. Elsevier, 2026.
  ista: Depope A, Bajzik J, Mondelli M, Robinson MR. 2026. Joint modeling of whole-genome
    sequencing data for human height via approximate message passing. Cell Genomics.
    6(5), 101162.
  mla: Depope, Al, et al. “Joint Modeling of Whole-Genome Sequencing Data for Human
    Height via Approximate Message Passing.” <i>Cell Genomics</i>, vol. 6, no. 5,
    101162, Elsevier, 2026, doi:<a href="https://doi.org/10.1016/j.xgen.2026.101162">10.1016/j.xgen.2026.101162</a>.
  short: A. Depope, J. Bajzik, M. Mondelli, M.R. Robinson, Cell Genomics 6 (2026).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: "This project uses the UK Biobank data under project number
  35520. UK Biobank genotypic and phenotypic data are available through a formal request
  at http://www.ukbiobank.ac.uk. It also uses genotypic and phenotypic data from the
  All of Us study, which are also available through a formal request at https://www.researchallofus.org/data-tools/data-access/.
  All summary statistic estimates are released publicly on Dryad: https://doi.org/10.5061/dryad.cz8w9gjjc.\r\n•\r\nThe
  gVAMP code developed in this work is open source and has been deposited on GitHub,
  where it is publicly available at https://github.com/medical-genomics-group/gVAMP,
  and the code used to generate the data in the manuscript are available from Zenodo
  https://doi.org/10.5281/zenodo.17935521. The URLs of other software used are listed
  in the key resources table."
date_created: 2026-03-23T15:10:03Z
date_published: 2026-05-13T00:00:00Z
date_updated: 2026-07-28T07:08:15Z
day: '13'
ddc:
- '000'
- '570'
department:
- _id: MaMo
- _id: MaRo
doi: 10.1016/j.xgen.2026.101162
external_id:
  pmid:
  - '41713425'
file:
- access_level: open_access
  checksum: 6b59686f8d9733add4f23d23f3dd9df0
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  creator: dernst
  date_created: 2026-07-28T07:06:26Z
  date_updated: 2026-07-28T07:06:26Z
  file_id: '22596'
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  file_size: 3736705
  relation: main_file
  success: 1
file_date_updated: 2026-07-28T07:06:26Z
has_accepted_license: '1'
intvolume: '         6'
issue: '5'
language:
- iso: eng
month: '05'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: 059876FA-7A3F-11EA-A408-12923DDC885E
  name: Prix Lopez-Loretta 2019 - Marco Mondelli
- _id: 911e6d1f-16d5-11f0-9cad-c5c68c6a1cdf
  grant_number: '101161364'
  name: 'Inference in High Dimensions: Light-speed Algorithms and Information Limits'
- _id: 9B8D11D6-BA93-11EA-9121-9846C619BF3A
  grant_number: PCEGP3_181181
  name: Improving estimation and prediction of common complex disease risk
publication: Cell Genomics
publication_identifier:
  eissn:
  - 2666-979X
publication_status: published
publisher: Elsevier
quality_controlled: '1'
related_material:
  link:
  - description: News on ISTA website
    relation: press_release
    url: https://ista.ac.at/en/news/big-data-and-human-height/
  record:
  - id: '22258'
    relation: dissertation_contains
    status: public
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Joint modeling of whole-genome sequencing data for human height via approximate
  message passing
tmp:
  image: /images/cc_by_nc_nd.png
  legal_code_url: https://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
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    (CC BY-NC-ND 4.0)
  short: CC BY-NC-ND (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 6
year: '2026'
...
---
OA_place: publisher
OA_type: hybrid
_id: '22267'
abstract:
- lang: eng
  text: Thermal pollution, whether local or driven by global warming, threatens biodiversity
    in part through its detrimental effects on reproduction. Non-coding small RNAs
    (sRNAs) are crucial for maintaining germline developmental robustness under heat
    stress. Remarkably, we uncovered that neuronal sRNAs regulate germ cells’ thermotolerance,
    affecting both spermatogenic and oogenic germlines in a cell-non-autonomous manner.
    Furthermore, we demonstrate that, in RNAi mutants, an oxygen-sensing neural circuit,
    modulated by neuropeptide signaling, antagonizes germline maintenance, likely
    reflecting the nematode’s innate association of reduced oxygen levels with food
    availability and reproductive permissive environments. Finally, we provide evidence
    that laboratory-domesticated alleles of oxygen-response genes encoding neuropeptide
    receptor NPR-1 and hexacoordinated globin GLB-5 compromise germline thermotolerance.
    Hence, our findings raise the possibility that sensory perception, independent
    of direct environmental change, modulates germline integrity, highlighting a novel
    mechanism by which neural circuits integrate environmental information to safeguard
    reproductive fitness in fluctuating environments.
acknowledgement: We thank Itai Reiger for their assistance with experiments. We thank
  Cori Bargmann (Rockefeller University) for providing introgressed strains carrying
  HW alleles of npr-1 and glb-5. Some graphics were created with Biorender.com. We
  are grateful to WormBase for providing valuable data and resources. Some strains
  were provided by the Caenorhabditis Genetics Center (CGC), which is funded by NIH
  Office of Research Infrastructure Programs (P40 OD010440). O.R. is grateful for
  the support of the Morris Kahn Foundation. C.K.E. was supported by an EMBO fellowship
  ALTF 6-2022. This work is funded by Eric and Wendy Schmidt Fund for Strategic Innovation
  Polymath Award 0140001000 (O.R.); European Research Council grant 335624 (O.R.);
  Israel Science Foundation 979/21 (Y.B.T.); and the US-Israel Binational Science
  Foundation 2023036 (Y.B.T.).
article_processing_charge: Yes (in subscription journal)
article_type: original
author:
- first_name: Chee Kiang
  full_name: Ewe, Chee Kiang
  last_name: Ewe
- first_name: Hanna
  full_name: Achache, Hanna
  last_name: Achache
- first_name: Hanna
  full_name: Schön, Hanna
  id: C8E17EDC-D7AA-11E9-B7B7-45ECE5697425
  last_name: Schön
- first_name: Leonid
  full_name: Kontorovich, Leonid
  last_name: Kontorovich
- first_name: Guy
  full_name: Teichman, Guy
  last_name: Teichman
- first_name: Shir
  full_name: Weiss, Shir
  last_name: Weiss
- first_name: Anna
  full_name: Mogilevskaya, Anna
  last_name: Mogilevskaya
- first_name: Myriam
  full_name: Valenski, Myriam
  last_name: Valenski
- first_name: Sarit
  full_name: Anava, Sarit
  last_name: Anava
- first_name: Rutwik
  full_name: Bardapurkar, Rutwik
  last_name: Bardapurkar
- first_name: Hila
  full_name: Gingold, Hila
  last_name: Gingold
- first_name: Rachel
  full_name: Posner, Rachel
  last_name: Posner
- first_name: Olga
  full_name: Antonova, Olga
  last_name: Antonova
- first_name: Mario
  full_name: De Bono, Mario
  id: 4E3FF80E-F248-11E8-B48F-1D18A9856A87
  last_name: De Bono
  orcid: 0000-0001-8347-0443
- first_name: Yonatan B.
  full_name: Tzur, Yonatan B.
  last_name: Tzur
- first_name: Oded
  full_name: Rechavi, Oded
  last_name: Rechavi
citation:
  ama: Ewe CK, Achache H, Schön H, et al. Neuronal RNAi and oxygen-sensing circuit
    shape germline resilience to heat stress. <i>Current Biology</i>. 2026;36(14):3566-3579.e5.
    doi:<a href="https://doi.org/10.1016/j.cub.2026.06.016">10.1016/j.cub.2026.06.016</a>
  apa: Ewe, C. K., Achache, H., Schön, H., Kontorovich, L., Teichman, G., Weiss, S.,
    … Rechavi, O. (2026). Neuronal RNAi and oxygen-sensing circuit shape germline
    resilience to heat stress. <i>Current Biology</i>. Elsevier. <a href="https://doi.org/10.1016/j.cub.2026.06.016">https://doi.org/10.1016/j.cub.2026.06.016</a>
  chicago: Ewe, Chee Kiang, Hanna Achache, Hanna Schön, Leonid Kontorovich, Guy Teichman,
    Shir Weiss, Anna Mogilevskaya, et al. “Neuronal RNAi and Oxygen-Sensing Circuit
    Shape Germline Resilience to Heat Stress.” <i>Current Biology</i>. Elsevier, 2026.
    <a href="https://doi.org/10.1016/j.cub.2026.06.016">https://doi.org/10.1016/j.cub.2026.06.016</a>.
  ieee: C. K. Ewe <i>et al.</i>, “Neuronal RNAi and oxygen-sensing circuit shape germline
    resilience to heat stress,” <i>Current Biology</i>, vol. 36, no. 14. Elsevier,
    p. 3566–3579.e5, 2026.
  ista: Ewe CK, Achache H, Schön H, Kontorovich L, Teichman G, Weiss S, Mogilevskaya
    A, Valenski M, Anava S, Bardapurkar R, Gingold H, Posner R, Antonova O, de Bono
    M, Tzur YB, Rechavi O. 2026. Neuronal RNAi and oxygen-sensing circuit shape germline
    resilience to heat stress. Current Biology. 36(14), 3566–3579.e5.
  mla: Ewe, Chee Kiang, et al. “Neuronal RNAi and Oxygen-Sensing Circuit Shape Germline
    Resilience to Heat Stress.” <i>Current Biology</i>, vol. 36, no. 14, Elsevier,
    2026, p. 3566–3579.e5, doi:<a href="https://doi.org/10.1016/j.cub.2026.06.016">10.1016/j.cub.2026.06.016</a>.
  short: C.K. Ewe, H. Achache, H. Schön, L. Kontorovich, G. Teichman, S. Weiss, A.
    Mogilevskaya, M. Valenski, S. Anava, R. Bardapurkar, H. Gingold, R. Posner, O.
    Antonova, M. de Bono, Y.B. Tzur, O. Rechavi, Current Biology 36 (2026) 3566–3579.e5.
das_tickbox: '1'
dataavailabilitystatement: "* All NGS data are available through GEO under accession
  number GSE331410.\r\n* This paper does not report original code.\r\n* Any additional
  information required to reanalyze the data reported in this paper is available from
  the lead contact upon request."
date_created: 2026-07-12T22:02:18Z
date_published: 2026-07-20T00:00:00Z
date_updated: 2026-07-28T07:32:06Z
day: '20'
ddc:
- '570'
department:
- _id: MaDe
doi: 10.1016/j.cub.2026.06.016
external_id:
  pmid:
  - '42409014'
file:
- access_level: open_access
  checksum: 5ec4472d81fd44de03ccb92b1eb690a6
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  date_created: 2026-07-28T07:31:44Z
  date_updated: 2026-07-28T07:31:44Z
  file_id: '22598'
  file_name: 2026_CurrentBiology_KiangEwe.pdf
  file_size: 6795092
  relation: main_file
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file_date_updated: 2026-07-28T07:31:44Z
has_accepted_license: '1'
intvolume: '        36'
issue: '14'
language:
- iso: eng
month: '07'
oa: 1
oa_version: Published Version
page: 3566-3579.e5
pmid: 1
publication: Current Biology
publication_identifier:
  eissn:
  - 1879-0445
  issn:
  - 0960-9822
publication_status: published
publisher: Elsevier
quality_controlled: '1'
researchdata_availability: upon request
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Neuronal RNAi and oxygen-sensing circuit shape germline resilience to heat
  stress
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 36
year: '2026'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '21980'
abstract:
- lang: eng
  text: Despite significant progress in the field of molecular electronics over the
    last two decades, the quantitative prediction of metal-molecule-metal junction
    conductance remains a challenge. The standard computational framework combines
    density functional theory (DFT) with nonequilibrium Green’s functions (NEGF) using
    low-rung exchange-correlation functionals such as PBE, which overestimate the
    conductances. More advanced correction methods exist but require complex workflows
    and high computational cost, limiting their accessibility. Here, we introduce
    a physically motivated approach that approximates results obtained with high-rung
    functionals. Our method fits the PBE-calculated transmission to a Breit-Wigner
    form and subsequently refines the fit parameters using molecular orbital energies
    and metal densities of states computed for the isolated subsystems with high-rung
    functionals. This approach is applicable to a broad range of molecular junctions
    yielding conductance values in quantitative agreement with experiments. Our approach
    is simple, low-cost, and accurate, making it well-suited for routine and large-scale
    prediction of single-molecule junction conductance.
acknowledgement: This work was supported primarily by the Institute of Science and
  Technology Austria. L.V. was supported in part by the National Science Foundation
  (No. NSF-DMR 2241180). Z.-F.L. was supported by an NSF CAREER Award, No. DMR-2044552
  and an Alfred P. Sloan Research Fellowship, No. FG-2024-21750.
article_processing_charge: Yes (via OA deal)
article_type: letter_note
author:
- first_name: Artem
  full_name: Gulyaev, Artem
  id: 83ed7901-7380-11f0-bf20-a0788d5e654d
  last_name: Gulyaev
- first_name: Jyotisman
  full_name: Hazarika, Jyotisman
  id: d87714c4-663d-11f0-bd06-caece19833e5
  last_name: Hazarika
  orcid: 0009-0007-2542-7878
- first_name: Zhen-Fei
  full_name: Liu, Zhen-Fei
  last_name: Liu
- first_name: Latha
  full_name: Venkataraman, Latha
  id: 9ebb78a5-cc0d-11ee-8322-fae086a32caf
  last_name: Venkataraman
  orcid: 0000-0002-6957-6089
chemrxivid: 1
citation:
  ama: Gulyaev A, Hazarika J, Liu Z-F, Venkataraman L. A computationally efficient
    and accurate method for predicting conductance of single-molecule junctions. <i>Nano
    Letters</i>. 2026;26(22):7429–7434. doi:<a href="https://doi.org/10.1021/acs.nanolett.6c01462">10.1021/acs.nanolett.6c01462</a>
  apa: Gulyaev, A., Hazarika, J., Liu, Z.-F., &#38; Venkataraman, L. (2026). A computationally
    efficient and accurate method for predicting conductance of single-molecule junctions.
    <i>Nano Letters</i>. American Chemical Society. <a href="https://doi.org/10.1021/acs.nanolett.6c01462">https://doi.org/10.1021/acs.nanolett.6c01462</a>
  chicago: Gulyaev, Artem, Jyotisman Hazarika, Zhen-Fei Liu, and Latha Venkataraman.
    “A Computationally Efficient and Accurate Method for Predicting Conductance of
    Single-Molecule Junctions.” <i>Nano Letters</i>. American Chemical Society, 2026.
    <a href="https://doi.org/10.1021/acs.nanolett.6c01462">https://doi.org/10.1021/acs.nanolett.6c01462</a>.
  ieee: A. Gulyaev, J. Hazarika, Z.-F. Liu, and L. Venkataraman, “A computationally
    efficient and accurate method for predicting conductance of single-molecule junctions,”
    <i>Nano Letters</i>, vol. 26, no. 22. American Chemical Society, pp. 7429–7434,
    2026.
  ista: Gulyaev A, Hazarika J, Liu Z-F, Venkataraman L. 2026. A computationally efficient
    and accurate method for predicting conductance of single-molecule junctions. Nano
    Letters. 26(22), 7429–7434.
  mla: Gulyaev, Artem, et al. “A Computationally Efficient and Accurate Method for
    Predicting Conductance of Single-Molecule Junctions.” <i>Nano Letters</i>, vol.
    26, no. 22, American Chemical Society, 2026, pp. 7429–7434, doi:<a href="https://doi.org/10.1021/acs.nanolett.6c01462">10.1021/acs.nanolett.6c01462</a>.
  short: A. Gulyaev, J. Hazarika, Z.-F. Liu, L. Venkataraman, Nano Letters 26 (2026)
    7429–7434.
corr_author: '1'
das_tickbox: '1'
date_created: 2026-06-10T07:27:19Z
date_published: 2026-06-01T00:00:00Z
date_updated: 2026-07-28T09:57:28Z
day: '01'
ddc:
- '540'
department:
- _id: LaVe
- _id: GradSch
doi: 10.1021/acs.nanolett.6c01462
external_id:
  chemrxivid:
  - 10.26434/chemrxiv.15001696
  pmid:
  - '42223342'
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oa: 1
oa_version: Published Version
page: 7429–7434
pmid: 1
publication: Nano Letters
publication_identifier:
  eissn:
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  issn:
  - 1530-6984
publication_status: published
publisher: American Chemical Society
quality_controlled: '1'
scopus_import: '1'
status: public
title: A computationally efficient and accurate method for predicting conductance
  of single-molecule junctions
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 26
year: '2026'
...
---
OA_place: publisher
_id: '22017'
alternative_title:
- ISTA Thesis
article_processing_charge: No
author:
- first_name: Tobias
  full_name: Kleinhanns, Tobias
  id: 8BD9DE16-AB3C-11E9-9C8C-2A03E6697425
  last_name: Kleinhanns
  orcid: 0000-0003-1537-7436
citation:
  ama: Kleinhanns T. Unraveling the origin and evolution of defects to enable advanced
    thermoelectric performance. 2026. doi:<a href="https://doi.org/10.15479/AT-ISTA-22017">10.15479/AT-ISTA-22017</a>
  apa: Kleinhanns, T. (2026). <i>Unraveling the origin and evolution of defects to
    enable advanced thermoelectric performance</i>. Institute of Science and Technology
    Austria. <a href="https://doi.org/10.15479/AT-ISTA-22017">https://doi.org/10.15479/AT-ISTA-22017</a>
  chicago: Kleinhanns, Tobias. “Unraveling the Origin and Evolution of Defects to
    Enable Advanced Thermoelectric Performance.” Institute of Science and Technology
    Austria, 2026. <a href="https://doi.org/10.15479/AT-ISTA-22017">https://doi.org/10.15479/AT-ISTA-22017</a>.
  ieee: T. Kleinhanns, “Unraveling the origin and evolution of defects to enable advanced
    thermoelectric performance,” Institute of Science and Technology Austria, 2026.
  ista: Kleinhanns T. 2026. Unraveling the origin and evolution of defects to enable
    advanced thermoelectric performance. Institute of Science and Technology Austria.
  mla: Kleinhanns, Tobias. <i>Unraveling the Origin and Evolution of Defects to Enable
    Advanced Thermoelectric Performance</i>. Institute of Science and Technology Austria,
    2026, doi:<a href="https://doi.org/10.15479/AT-ISTA-22017">10.15479/AT-ISTA-22017</a>.
  short: T. Kleinhanns, Unraveling the Origin and Evolution of Defects to Enable Advanced
    Thermoelectric Performance, Institute of Science and Technology Austria, 2026.
corr_author: '1'
das_tickbox: '1'
date_created: 2026-06-18T08:00:03Z
date_published: 2026-06-18T00:00:00Z
date_updated: 2026-07-28T09:55:13Z
day: '18'
ddc:
- '546'
- '530'
degree_awarded: PhD
department:
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doi: 10.15479/AT-ISTA-22017
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language:
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month: '06'
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page: '59'
project:
- _id: 9B8F7476-BA93-11EA-9121-9846C619BF3A
  name: 'HighTE: The Werner Siemens Laboratory for the High Throughput Discovery of
    Semiconductors for Waste Heat Recovery'
publication_identifier:
  isbn:
  - 978-3-99078-081-7
  issn:
  - 2663-337X
publication_status: published
publisher: Institute of Science and Technology Austria
related_material:
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  - id: '12237'
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  - id: '20326'
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status: public
supervisor:
- first_name: Maria
  full_name: Ibáñez, Maria
  id: 43C61214-F248-11E8-B48F-1D18A9856A87
  last_name: Ibáñez
  orcid: 0000-0001-5013-2843
title: Unraveling the origin and evolution of defects to enable advanced thermoelectric
  performance
type: dissertation
user_id: 8b945eb4-e2f2-11eb-945a-df72226e66a9
year: '2026'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '21009'
abstract:
- lang: eng
  text: We demonstrate that periodically driven quantum rotors provide a promising
    and broadly applicable platform to implement multigap topological phases, where
    groups of bands can acquire topological invariants due to non-Abelian braiding
    of band degeneracies. By adiabatically varying the periodic kicks to the rotor
    we find nodal-line braiding, which causes sign flips of topological charges of
    band nodes and can prevent them from annihilating, indicated by nonzero values
    of the patch Euler class. In particular, we report on the emergence of an anomalous
    Dirac string phase arising in the strongly driven regime, a truly out-of-equilibrium
    phase of the quantum rotor. This phase emanates from braiding processes involving
    all (quasienergy) gaps and manifests itself with edge states at zero angular momentum.
    Our results reveal direct applications in state-of-the-art experiments of quantum
    rotors, such as linear molecules driven by periodic far-off-resonant laser pulses
    or artificial quantum rotors in optical lattices, whose extensive versatility
    offers precise modification and observation of novel non-Abelian topological properties.
acknowledgement: We thank G. M. Koutentakis, S. Wimberger, J. G. E. Harris, T. Enss,
  and A. Ghazaryan for fruitful discussions. M.L. acknowledges support by the European
  Research Council (ERC) Starting Grant No. 801770 (ANGULON). R.-J.S. acknowledges
  funding from a EPSRC ERC underwrite (Grant No. EP/X025829/1), a EPSRC New Investigator
  Award (Grant No. EP/W00187X/1), and Trinity College, Cambridge. F.N.Ü. acknowledges
  support from the Marie Skłodowska-Curie Programme of the European Commission (Grant
  No. 893915), a Simons Investigator Award (Grant No. 511029), Trinity College Cambridge,
  and the Royal Society (Grant No. URF/R1/241667).
article_number: '012216'
article_processing_charge: Yes (via OA deal)
article_type: original
arxiv: 1
author:
- first_name: Volker
  full_name: Karle, Volker
  id: D7C012AE-D7ED-11E9-95E8-1EC5E5697425
  last_name: Karle
  orcid: 0000-0002-6963-0129
- first_name: Mikhail
  full_name: Lemeshko, Mikhail
  id: 37CB05FA-F248-11E8-B48F-1D18A9856A87
  last_name: Lemeshko
  orcid: 0000-0002-6990-7802
- first_name: Adrien
  full_name: Bouhon, Adrien
  last_name: Bouhon
- first_name: Robert-Jan
  full_name: Slager, Robert-Jan
  last_name: Slager
- first_name: F. Nur
  full_name: Ünal, F. Nur
  last_name: Ünal
citation:
  ama: Karle V, Lemeshko M, Bouhon A, Slager R-J, Ünal FN. Anomalous multigap topological
    phases in periodically driven quantum rotors. <i>Physical Review A</i>. 2026;113(1).
    doi:<a href="https://doi.org/10.1103/db9d-9bns">10.1103/db9d-9bns</a>
  apa: Karle, V., Lemeshko, M., Bouhon, A., Slager, R.-J., &#38; Ünal, F. N. (2026).
    Anomalous multigap topological phases in periodically driven quantum rotors. <i>Physical
    Review A</i>. American Physical Society. <a href="https://doi.org/10.1103/db9d-9bns">https://doi.org/10.1103/db9d-9bns</a>
  chicago: Karle, Volker, Mikhail Lemeshko, Adrien Bouhon, Robert-Jan Slager, and
    F. Nur Ünal. “Anomalous Multigap Topological Phases in Periodically Driven Quantum
    Rotors.” <i>Physical Review A</i>. American Physical Society, 2026. <a href="https://doi.org/10.1103/db9d-9bns">https://doi.org/10.1103/db9d-9bns</a>.
  ieee: V. Karle, M. Lemeshko, A. Bouhon, R.-J. Slager, and F. N. Ünal, “Anomalous
    multigap topological phases in periodically driven quantum rotors,” <i>Physical
    Review A</i>, vol. 113, no. 1. American Physical Society, 2026.
  ista: Karle V, Lemeshko M, Bouhon A, Slager R-J, Ünal FN. 2026. Anomalous multigap
    topological phases in periodically driven quantum rotors. Physical Review A. 113(1),
    012216.
  mla: Karle, Volker, et al. “Anomalous Multigap Topological Phases in Periodically
    Driven Quantum Rotors.” <i>Physical Review A</i>, vol. 113, no. 1, 012216, American
    Physical Society, 2026, doi:<a href="https://doi.org/10.1103/db9d-9bns">10.1103/db9d-9bns</a>.
  short: V. Karle, M. Lemeshko, A. Bouhon, R.-J. Slager, F.N. Ünal, Physical Review
    A 113 (2026).
corr_author: '1'
date_created: 2026-01-20T10:06:07Z
date_published: 2026-01-12T00:00:00Z
date_updated: 2026-07-29T08:59:30Z
day: '12'
ddc:
- '530'
department:
- _id: MiLe
doi: 10.1103/db9d-9bns
ec_funded: 1
external_id:
  arxiv:
  - '2408.16848'
file:
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  date_created: 2026-01-21T09:04:48Z
  date_updated: 2026-01-21T09:04:48Z
  file_id: '21029'
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file_date_updated: 2026-01-21T09:04:48Z
has_accepted_license: '1'
intvolume: '       113'
issue: '1'
language:
- iso: eng
month: '01'
oa: 1
oa_version: Published Version
project:
- _id: 2688CF98-B435-11E9-9278-68D0E5697425
  call_identifier: H2020
  grant_number: '801770'
  name: 'Angulon: physics and applications of a new quasiparticle'
publication: Physical Review A
publication_identifier:
  eissn:
  - 2469-9934
  issn:
  - 2469-9926
publication_status: published
publisher: American Physical Society
quality_controlled: '1'
related_material:
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title: Anomalous multigap topological phases in periodically driven quantum rotors
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 113
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...
---
OA_type: closed access
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abstract:
- lang: eng
  text: 'This preliminary study investigates the trace-element composition of ostracod
    shells (Ostracoda: Crustacea) as biogenic calcium carbonates in their role as
    environmental sentinels of pollution. Using high-resolution in-situ analysis,
    we compared two contrasting coastal systems: the highly urbanized seascape of
    metropolitan megacity Hong Kong (HKSAR) and the agriculturally dominated waters
    of rural retreat Jeju Island, Republic of Korea (ROK). The goal was to assess
    whether anthropogenic stress gradients affect trace element-to‑calcium ratios
    (E/Ca) in the carapaces of shallow-marine Neonesidea Maddocks, 1969 species. Hereby,
    the focus is laid on potential differences in the effects of extreme urbanization
    and extreme agriculturalization. We analyzed 12 trace elements commonly incorporated
    into ostracod shells using Inductively Coupled Plasma–Mass Spectrometry (ICP-MS).
    Only Mn/Ca, Mg/Ca, and Ni/Ca ratios showed strong correlations with specific seawater
    physicochemical parameters. Notably, Mn/Ca differed significantly between the
    two sites, seemingly driven mainly by variations in nitrite nitrogen levels. This
    suggests that Mn incorporation is sensitive to pollution source, urban versus
    agricultural, though species-specific uptake effects cannot be excluded. No significant
    differences in elemental uptake were found between adult and A-1 juvenile stages
    of Neonesidea mutsuensis Ishizaki, 1961 or Neonesidea elegans (Brady, 1969), supporting
    the use of both age groups in environmental reconstructions and increasing potential
    sample yields. While remaining empirical and exploratory, our tentative findings
    suggest that ostracod geochemistry holds promise for marine pollution monitoring
    and cautiously supports the application of ostracod Mn/Ca ratios to reconstruct
    anthropogenic, particularly nitrogen-related, impacts in nearshore environments
    using sediment core records.'
acknowledgement: 'We thank the KIOST staff of the Jeju Marine Research Center for
  assisting sample collection, the research assistants and students of the Yoon Idea
  Lab led by Prof. Dr. Tae-Hyun Yoon at Hanyang University for facilitating and assisting
  in ICP-MS test runs involved in a pilot study preceding this study, Ms. Garance
  Perrois and Mr. Léonard Pons for assistance with statistics-related questions, and
  the two anonymous reviewers for their valuable comments and suggestions. The study
  described in this article was partially supported by grants from the Brain Pool
  Program through NRF funded by the Ministry of Science and ICT (reference code: 2019H1D3A1A01070922
  to ABJ), by the Ministry of Oceans and Fisheries (grant number RS-2024-00406249
  to TK), by the Korea Institute of Marine Science and Technology (KIMST), funded
  by the Ministry of Oceans and Fisheries (grant number RS-2025-02304432 to TK), and
  by the Korea Institute of Ocean Science and Technology (PEA0404 to TK).'
article_number: '119493'
article_processing_charge: No
article_type: original
author:
- first_name: Anna B.
  full_name: Jöst, Anna B.
  last_name: Jöst
- first_name: Maximiliano J
  full_name: Rodriguez Moreno, Maximiliano J
  id: 59bea3b2-8c82-11ef-a41a-af7b0efd9065
  last_name: Rodriguez Moreno
- first_name: Taihun
  full_name: Kim, Taihun
  last_name: Kim
- first_name: David M.
  full_name: Baker, David M.
  last_name: Baker
- first_name: Moriaki
  full_name: Yasuhara, Moriaki
  last_name: Yasuhara
- first_name: Christelle A.
  full_name: Not, Christelle A.
  last_name: Not
- first_name: Ivana
  full_name: Karanovic, Ivana
  last_name: Karanovic
citation:
  ama: Jöst AB, Rodriguez Moreno MJ, Kim T, et al. Ostracod shell chemistry as proxy
    for coastal marine conditions of a highly urbanized megacity (Hong Kong SAR) and
    an agro-centric oceanic province (Jeju Island, Republic of Korea) – a preliminary
    comparative analysis. <i>Marine Pollution Bulletin</i>. 2026;227(6). doi:<a href="https://doi.org/10.1016/j.marpolbul.2026.119493">10.1016/j.marpolbul.2026.119493</a>
  apa: Jöst, A. B., Rodriguez Moreno, M. J., Kim, T., Baker, D. M., Yasuhara, M.,
    Not, C. A., &#38; Karanovic, I. (2026). Ostracod shell chemistry as proxy for
    coastal marine conditions of a highly urbanized megacity (Hong Kong SAR) and an
    agro-centric oceanic province (Jeju Island, Republic of Korea) – a preliminary
    comparative analysis. <i>Marine Pollution Bulletin</i>. Elsevier. <a href="https://doi.org/10.1016/j.marpolbul.2026.119493">https://doi.org/10.1016/j.marpolbul.2026.119493</a>
  chicago: Jöst, Anna B., Maximiliano J Rodriguez Moreno, Taihun Kim, David M. Baker,
    Moriaki Yasuhara, Christelle A. Not, and Ivana Karanovic. “Ostracod Shell Chemistry
    as Proxy for Coastal Marine Conditions of a Highly Urbanized Megacity (Hong Kong
    SAR) and an Agro-Centric Oceanic Province (Jeju Island, Republic of Korea) – a
    Preliminary Comparative Analysis.” <i>Marine Pollution Bulletin</i>. Elsevier,
    2026. <a href="https://doi.org/10.1016/j.marpolbul.2026.119493">https://doi.org/10.1016/j.marpolbul.2026.119493</a>.
  ieee: A. B. Jöst <i>et al.</i>, “Ostracod shell chemistry as proxy for coastal marine
    conditions of a highly urbanized megacity (Hong Kong SAR) and an agro-centric
    oceanic province (Jeju Island, Republic of Korea) – a preliminary comparative
    analysis,” <i>Marine Pollution Bulletin</i>, vol. 227, no. 6. Elsevier, 2026.
  ista: Jöst AB, Rodriguez Moreno MJ, Kim T, Baker DM, Yasuhara M, Not CA, Karanovic
    I. 2026. Ostracod shell chemistry as proxy for coastal marine conditions of a
    highly urbanized megacity (Hong Kong SAR) and an agro-centric oceanic province
    (Jeju Island, Republic of Korea) – a preliminary comparative analysis. Marine
    Pollution Bulletin. 227(6), 119493.
  mla: Jöst, Anna B., et al. “Ostracod Shell Chemistry as Proxy for Coastal Marine
    Conditions of a Highly Urbanized Megacity (Hong Kong SAR) and an Agro-Centric
    Oceanic Province (Jeju Island, Republic of Korea) – a Preliminary Comparative
    Analysis.” <i>Marine Pollution Bulletin</i>, vol. 227, no. 6, 119493, Elsevier,
    2026, doi:<a href="https://doi.org/10.1016/j.marpolbul.2026.119493">10.1016/j.marpolbul.2026.119493</a>.
  short: A.B. Jöst, M.J. Rodriguez Moreno, T. Kim, D.M. Baker, M. Yasuhara, C.A. Not,
    I. Karanovic, Marine Pollution Bulletin 227 (2026).
das_tickbox: '1'
dataavailabilitystatement: The datasets analysed during the current study are available
  within the manuscript and the associated supplementary materials.
date_created: 2026-03-08T23:01:44Z
date_published: 2026-06-01T00:00:00Z
date_updated: 2026-07-29T10:09:31Z
day: '01'
department:
- _id: FrPe
doi: 10.1016/j.marpolbul.2026.119493
external_id:
  pmid:
  - '41774948'
intvolume: '       227'
issue: '6'
language:
- iso: eng
month: '06'
oa_version: None
pmid: 1
publication: Marine Pollution Bulletin
publication_identifier:
  eissn:
  - 1879-3363
  issn:
  - 002-5326X
publication_status: published
publisher: Elsevier
quality_controlled: '1'
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Ostracod shell chemistry as proxy for coastal marine conditions of a highly
  urbanized megacity (Hong Kong SAR) and an agro-centric oceanic province (Jeju Island,
  Republic of Korea) – a preliminary comparative analysis
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 227
year: '2026'
...
---
OA_place: publisher
OA_type: gold
PlanS_conform: '1'
_id: '22608'
abstract:
- lang: eng
  text: For tissues to spread, they must deform while staying intact. How spreading
    tissues balance flexibility with integrity is not yet well understood. Here, we
    show that keratin intermediate filaments adapt tissue mechanical resilience to
    the stresses arising in epithelial tissues during spreading. By analyzing the
    expansion of the enveloping cell layer (EVL) over the yolk cell in zebrafish embryos
    in vivo, we find that keratin network maturation in EVL cells is promoted by stresses
    building up within the spreading tissue. Through genetic interference and tissue
    rheology experiments, complemented by a vertex model with mechanochemical feedback,
    we demonstrate that stress-induced keratin network maturation in the EVL increases
    tissue viscosity, to prevent tissue rupture. Further, keratins are required in
    the yolk cell for mechanosensitive actomyosin network contraction and flow, the
    forces pulling the EVL. These dual mechanosensitive functions of keratins enable
    a balance between pulling force production and EVL mechanical resilience, ensuring
    uniform and robust tissue spreading.
acknowledged_ssus:
- _id: Bio
- _id: ScienComp
- _id: LifeSc
- _id: EM-Fac
acknowledgement: We thank all members of the Heisenberg, Henkes, and Hannezo groups
  for their support. We are also grateful to the Imaging and Optics, Scientific Computing,
  Life Science Support, and Cryo-Electron Microscopy facilities at ISTA for their
  technical assistance and support. Numerical simulations were performed using the
  computational resources from Lorentz Institute and the Academic Leiden Interdisciplinary
  Cluster Environment (ALICE) provided by Leiden University, and from PMMH provided
  by Sorbonne Université. S.N has received funding from European Union’s Horizon 2020
  research and innovation programme (grant agreement No. 665385). This work was supported
  by the Austrian Science Fund (FWF) under projects PAT5044023 and W1250 awarded to
  C.-P.H.
article_number: '6499'
article_processing_charge: Yes
article_type: original
author:
- first_name: Suyash
  full_name: Naik, Suyash
  id: 2C0B105C-F248-11E8-B48F-1D18A9856A87
  last_name: Naik
  orcid: 0000-0001-8421-5508
- first_name: Yann-Edwin
  full_name: Keta, Yann-Edwin
  last_name: Keta
- first_name: Kornelija
  full_name: Pranjic-Ferscha, Kornelija
  id: 4362B3C2-F248-11E8-B48F-1D18A9856A87
  last_name: Pranjic-Ferscha
- first_name: Edouard B
  full_name: Hannezo, Edouard B
  id: 3A9DB764-F248-11E8-B48F-1D18A9856A87
  last_name: Hannezo
  orcid: 0000-0001-6005-1561
- first_name: Silke
  full_name: Henkes, Silke
  last_name: Henkes
- first_name: Carl-Philipp J
  full_name: Heisenberg, Carl-Philipp J
  id: 39427864-F248-11E8-B48F-1D18A9856A87
  last_name: Heisenberg
  orcid: 0000-0002-0912-4566
citation:
  ama: Naik S, Keta Y-E, Pranjic-Ferscha K, Hannezo EB, Henkes S, Heisenberg C-PJ.
    Keratins coordinate tissue spreading by balancing spreading forces with tissue
    material properties. <i>Nature Communications</i>. 2026;17. doi:<a href="https://doi.org/10.1038/s41467-026-72366-z">10.1038/s41467-026-72366-z</a>
  apa: Naik, S., Keta, Y.-E., Pranjic-Ferscha, K., Hannezo, E. B., Henkes, S., &#38;
    Heisenberg, C.-P. J. (2026). Keratins coordinate tissue spreading by balancing
    spreading forces with tissue material properties. <i>Nature Communications</i>.
    Springer Nature. <a href="https://doi.org/10.1038/s41467-026-72366-z">https://doi.org/10.1038/s41467-026-72366-z</a>
  chicago: Naik, Suyash, Yann-Edwin Keta, Kornelija Pranjic-Ferscha, Edouard B Hannezo,
    Silke Henkes, and Carl-Philipp J Heisenberg. “Keratins Coordinate Tissue Spreading
    by Balancing Spreading Forces with Tissue Material Properties.” <i>Nature Communications</i>.
    Springer Nature, 2026. <a href="https://doi.org/10.1038/s41467-026-72366-z">https://doi.org/10.1038/s41467-026-72366-z</a>.
  ieee: S. Naik, Y.-E. Keta, K. Pranjic-Ferscha, E. B. Hannezo, S. Henkes, and C.-P.
    J. Heisenberg, “Keratins coordinate tissue spreading by balancing spreading forces
    with tissue material properties,” <i>Nature Communications</i>, vol. 17. Springer
    Nature, 2026.
  ista: Naik S, Keta Y-E, Pranjic-Ferscha K, Hannezo EB, Henkes S, Heisenberg C-PJ.
    2026. Keratins coordinate tissue spreading by balancing spreading forces with
    tissue material properties. Nature Communications. 17, 6499.
  mla: Naik, Suyash, et al. “Keratins Coordinate Tissue Spreading by Balancing Spreading
    Forces with Tissue Material Properties.” <i>Nature Communications</i>, vol. 17,
    6499, Springer Nature, 2026, doi:<a href="https://doi.org/10.1038/s41467-026-72366-z">10.1038/s41467-026-72366-z</a>.
  short: S. Naik, Y.-E. Keta, K. Pranjic-Ferscha, E.B. Hannezo, S. Henkes, C.-P.J.
    Heisenberg, Nature Communications 17 (2026).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: "The authors declare that the minimum dataset that is necessary
  to\r\ninterpret, verify, and extend the research in this article is included in\r\nthe
  supplementary information, the source data, and the archived data\r\nrepository
  (https://doi.org/10.15479/AT-ISTA-21137). This is also available\r\non GitHub at
  https://github.com/Suyash-Naik/2026-\r\nKeratinepithlialspreadingcoordinate-Data.
  Source data are provided\r\nwith this paper. The framework to develop the vertex
  models used in this paper are\r\navailable online on GitHub and archived in the
  source data provided.\r\nCustom scripts used for analysis of imaging and simulation
  data are\r\nprovided along with data files for all panels in the source data for
  this\r\nmanuscript on GitHub and in data repo (https://doi.org/10.15479/ATISTA-\r\n21137).
  Framework for the vertex model is available at https://\r\ngithub.com/yketta/cells.
  Code for analysis is available on GitHub\r\nhttps://github.com/Suyash-Naik/2026-\r\nKeratinepithlialspreadingcoordinate-Data."
date_created: 2026-07-29T09:10:35Z
date_published: 2026-07-17T00:00:00Z
date_updated: 2026-07-29T10:33:31Z
day: '17'
ddc:
- '570'
department:
- _id: Bio
- _id: CaHe
- _id: EdHa
doi: 10.1038/s41467-026-72366-z
external_id:
  pmid:
  - '42143048'
file:
- access_level: open_access
  checksum: f26d96e180c1d034d9c9c8f57c3c258b
  content_type: application/pdf
  creator: dernst
  date_created: 2026-07-29T10:27:25Z
  date_updated: 2026-07-29T10:27:25Z
  file_id: '22609'
  file_name: 2026_NatureComm_Naik.pdf
  file_size: 15363936
  relation: main_file
  success: 1
file_date_updated: 2026-07-29T10:27:25Z
has_accepted_license: '1'
intvolume: '        17'
language:
- iso: eng
month: '07'
oa: 1
oa_version: Published Version
pmid: 1
project:
- _id: 8f060199-16d5-11f0-9cad-f3253b266c46
  grant_number: PAT 5044023
  name: Keratins in epithelial tissue spreading
- _id: 252C3B08-B435-11E9-9278-68D0E5697425
  call_identifier: FWF
  grant_number: W1250-B20
  name: Nano-Analytics of Cellular Systems
publication: Nature Communications
publication_identifier:
  eissn:
  - 2041-1723
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
related_material:
  record:
  - id: '20465'
    relation: earlier_version
    status: public
researchdata_availability: yes
scopus_import: '1'
status: public
supplementarymaterial: yes
title: Keratins coordinate tissue spreading by balancing spreading forces with tissue
  material properties
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 17
year: '2026'
...
---
OA_place: publisher
OA_type: hybrid
_id: '22601'
abstract:
- lang: eng
  text: Kontaktelektrifizierung tritt allgegenwärtig in der Natur auf, doch die Identität
    der Ladungsträger bleibt in den meisten Fällen unklar, mit Elektronen, Ionen oder
    nanoskopischen Materialfragmenten als mögliche Kandidaten. Ein Material, bei dem
    die übertragene Spezies mehr gewiss erscheint, sind Ionomere, d. h. Polymere mit
    mobilen Ionen, deren Ladung durch fest gebundene Gegenladungen ausgeglichen wird.
    Wenn Ionomere mit einer neutralen Oberfläche in Kontakt kommen, lädt sich diese
    mit dem Vorzeichen der mobilen Ionen auf, was stark auf Ionentransfer hindeutet.
    Der zugrundeliegende Mechanismus sowie die bestimmenden Einflussfaktoren dieses
    Transfers sind jedoch bislang nur unzureichend verstanden. In der vorliegenden
    Arbeit zeigen wir, dass die Bindungsaffinität zwischen den mobilen Ionen und dem
    Ionomer den Ladungstransfer maßgeblich bestimmt. Wir untersuchen Ionomere mit
    gebundenen Anionen und Kationen und erzeugen mittels Ionenaustausch Proben mit
    einer Reihe unterschiedlicher übertragbarer Ionen. Für das anionische Ionomer
    beobachten wir eine starke Abhängigkeit von der Bindungsaffinität, wobei mobile
    Kationen mit der höchsten Affinität am wenigsten Ladung übertragen. Eine schwächere,
    aber trotzdem klare Abhängigkeit wurde für das kationische Ionomer gemessen, welches
    der freien Hydratationsenergie der mobilen Anionen folgt. Mithilfe von optischer
    Emissionsspektroskopie mit induktiv gekoppeltem Plasma (ICP‐OES) bestätigen wir
    den Transfer von mobilen Ionen auf die Oberfläche der Gegenprobe. Unsere Ergebnisse
    bestätigen die Ladungsträgeridentität und den Mechanismus des Ladungstransfers
    bei ionomerischen Materialien, was auch für das allgemeine Verständnis von Kontaktelektrifizierung
    von Bedeutung sein könnte.
acknowledged_ssus:
- _id: LifeSc
acknowledgement: "Diese Forschung wurde durch die Scientific Service Units (SSU) des
  IST Austria unterstützt, durch Nutzung von Ressourcen der Lab Support Facility (LSF).\r\nOpen
  Access funding provided by Institute of Science and Technology Austria."
article_number: e5487708
article_processing_charge: No
article_type: original
author:
- first_name: John R
  full_name: Hoffman Jr, John R
  id: 0cf4072c-94e2-11ee-bdf9-90a13138901e
  last_name: Hoffman Jr
- first_name: Stefan Alexander
  full_name: Freunberger, Stefan Alexander
  id: A8CA28E6-CE23-11E9-AD2D-EC27E6697425
  last_name: Freunberger
  orcid: 0000-0003-2902-5319
- first_name: Scott R
  full_name: Waitukaitis, Scott R
  id: 3A1FFC16-F248-11E8-B48F-1D18A9856A87
  last_name: Waitukaitis
  orcid: 0000-0002-2299-3176
citation:
  ama: 'Hoffman Jr JR, Freunberger SA, Waitukaitis SR. Ionentransfer während der Ionomer
    Kontaktelektrifizierung: Bindungsaffinität steuert Aufladung. <i>Angewandte Chemie</i>.
    2026. doi:<a href="https://doi.org/10.1002/ange.5487708">10.1002/ange.5487708</a>'
  apa: 'Hoffman Jr, J. R., Freunberger, S. A., &#38; Waitukaitis, S. R. (2026). Ionentransfer
    während der Ionomer Kontaktelektrifizierung: Bindungsaffinität steuert Aufladung.
    <i>Angewandte Chemie</i>. Wiley. <a href="https://doi.org/10.1002/ange.5487708">https://doi.org/10.1002/ange.5487708</a>'
  chicago: 'Hoffman Jr, John R, Stefan Alexander Freunberger, and Scott R Waitukaitis.
    “Ionentransfer während der Ionomer Kontaktelektrifizierung: Bindungsaffinität
    steuert Aufladung.” <i>Angewandte Chemie</i>. Wiley, 2026. <a href="https://doi.org/10.1002/ange.5487708">https://doi.org/10.1002/ange.5487708</a>.'
  ieee: 'J. R. Hoffman Jr, S. A. Freunberger, and S. R. Waitukaitis, “Ionentransfer
    während der Ionomer Kontaktelektrifizierung: Bindungsaffinität steuert Aufladung,”
    <i>Angewandte Chemie</i>. Wiley, 2026.'
  ista: 'Hoffman Jr JR, Freunberger SA, Waitukaitis SR. 2026. Ionentransfer während
    der Ionomer Kontaktelektrifizierung: Bindungsaffinität steuert Aufladung. Angewandte
    Chemie., e5487708.'
  mla: 'Hoffman Jr, John R., et al. “Ionentransfer während der Ionomer Kontaktelektrifizierung:
    Bindungsaffinität steuert Aufladung.” <i>Angewandte Chemie</i>, e5487708, Wiley,
    2026, doi:<a href="https://doi.org/10.1002/ange.5487708">10.1002/ange.5487708</a>.'
  short: J.R. Hoffman Jr, S.A. Freunberger, S.R. Waitukaitis, Angewandte Chemie (2026).
corr_author: '1'
das_tickbox: '1'
dataavailabilitystatement: The data that support the findings of this study are available
  from the corresponding author upon reasonable request.
date_created: 2026-07-28T18:03:20Z
date_published: 2026-07-26T00:00:00Z
date_updated: 2026-07-29T11:00:05Z
day: '26'
ddc:
- '540'
department:
- _id: StFr
- _id: ScWa
doi: 10.1002/ange.5487708
has_accepted_license: '1'
language:
- iso: ger
main_file_link:
- open_access: '1'
  url: https://doi.org/10.1002/ange.5487708
month: '07'
oa: 1
oa_version: Published Version
publication: Angewandte Chemie
publication_identifier:
  eissn:
  - 1521-3757
  issn:
  - 0044-8249
publication_status: epub_ahead
publisher: Wiley
quality_controlled: '1'
researchdata_availability: upon request
scopus_import: '1'
status: public
supplementarymaterial: yes
title: 'Ionentransfer während der Ionomer Kontaktelektrifizierung: Bindungsaffinität
  steuert Aufladung'
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
year: '2026'
...
---
OA_place: repository
OA_type: green
_id: '22404'
abstract:
- lang: eng
  text: We consider a class of two-dimensional tight binding models displaying conical
    intersections of the Bloch bands at the Fermi level. The setting includes the
    case of generic transitions between quantum Hall phases. We consider the longitudinal
    conductivity, as given by Kubo formula, describing the variation of the current
    after introducing a space-homogeneous electric field, in an adiabatic way. We
    obtain an explicit expression for the longitudinal conductivity, completely determined
    by the number of conical intersections and by the shape of the cones. In particular,
    the formula reproduces the known quantized values found for graphene and for the
    critical Haldane model. Furthermore, we discuss the validity of Kubo formula in
    presence of conical intersections in the spectrum, starting from the time-dependent
    Schrödinger equation. For electric fields which are weak and slowly varying in
    space and in time, we prove the validity of linear response from quantum dynamics.
acknowledgement: G. M. and M. P. acknowledge support by the European Research Council
  through the ERC-StG MaMBoQ, n. 802901. G. M. acknowledges financial support from
  the Independent Research Fund Denmark–Natural Sciences, grant DFF–10.46540/2032-00005B
  and from the European Research Council through the ERC CoG UniCoSM, grant agreement
  n.724939. M. P. acknowledges support from the MUR, PRIN 2022 project MaIQuFi cod.
  20223J85K3. This work has been carried out under the auspices of the GNFM of INdAM.
  We thank the anonymous referees for comments on a previous version of this manuscript.
article_number: '82'
article_processing_charge: No
article_type: original
arxiv: 1
author:
- first_name: Giovanna
  full_name: Marcelli, Giovanna
  last_name: Marcelli
- first_name: Lorenzo
  full_name: Pigozzi, Lorenzo
  id: efb8f850-3208-11ee-ac71-8c4f5803b9c6
  last_name: Pigozzi
- first_name: Marcello
  full_name: Porta, Marcello
  last_name: Porta
citation:
  ama: Marcelli G, Pigozzi L, Porta M. Longitudinal conductivity at integer quantum
    Hall transitions. <i>Letters in Mathematical Physics</i>. 2026;116(4). doi:<a
    href="https://doi.org/10.1007/s11005-026-02087-3">10.1007/s11005-026-02087-3</a>
  apa: Marcelli, G., Pigozzi, L., &#38; Porta, M. (2026). Longitudinal conductivity
    at integer quantum Hall transitions. <i>Letters in Mathematical Physics</i>. Springer
    Nature. <a href="https://doi.org/10.1007/s11005-026-02087-3">https://doi.org/10.1007/s11005-026-02087-3</a>
  chicago: Marcelli, Giovanna, Lorenzo Pigozzi, and Marcello Porta. “Longitudinal
    Conductivity at Integer Quantum Hall Transitions.” <i>Letters in Mathematical
    Physics</i>. Springer Nature, 2026. <a href="https://doi.org/10.1007/s11005-026-02087-3">https://doi.org/10.1007/s11005-026-02087-3</a>.
  ieee: G. Marcelli, L. Pigozzi, and M. Porta, “Longitudinal conductivity at integer
    quantum Hall transitions,” <i>Letters in Mathematical Physics</i>, vol. 116, no.
    4. Springer Nature, 2026.
  ista: Marcelli G, Pigozzi L, Porta M. 2026. Longitudinal conductivity at integer
    quantum Hall transitions. Letters in Mathematical Physics. 116(4), 82.
  mla: Marcelli, Giovanna, et al. “Longitudinal Conductivity at Integer Quantum Hall
    Transitions.” <i>Letters in Mathematical Physics</i>, vol. 116, no. 4, 82, Springer
    Nature, 2026, doi:<a href="https://doi.org/10.1007/s11005-026-02087-3">10.1007/s11005-026-02087-3</a>.
  short: G. Marcelli, L. Pigozzi, M. Porta, Letters in Mathematical Physics 116 (2026).
das_tickbox: '1'
dataavailabilitystatement: Data sharing is not applicable to this article as no datasets
  were generated or analyzed during the current study.
date_created: 2026-07-26T22:01:40Z
date_published: 2026-08-01T00:00:00Z
date_updated: 2026-07-29T10:51:55Z
day: '01'
department:
- _id: RoSe
- _id: GradSch
doi: 10.1007/s11005-026-02087-3
external_id:
  arxiv:
  - '2503.01381'
intvolume: '       116'
issue: '4'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://doi.org/10.48550/arXiv.2503.01381
mathsc:
- 81V70
month: '08'
oa: 1
oa_version: Preprint
publication: Letters in Mathematical Physics
publication_identifier:
  eissn:
  - 1573-0530
  issn:
  - 0377-9017
publication_status: published
publisher: Springer Nature
quality_controlled: '1'
researchdata_availability: not applicable
scopus_import: '1'
status: public
supplementarymaterial: no
title: Longitudinal conductivity at integer quantum Hall transitions
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 116
year: '2026'
...
---
OA_place: publisher
OA_type: hybrid
PlanS_conform: '1'
_id: '22607'
abstract:
- lang: eng
  text: "Farkas established that a system of linear inequalities has a solution if
    and only if we cannot obtain a contradiction by taking a linear combination of
    the inequalities. We state and formally prove several Farkas-like theorems over
    linearly ordered fields in Lean 4. Furthermore, we extend duality theory to the
    case when some coefficients are allowed to take \"infinite values\".\r\nCode:
    https://github.com/madvorak/duality/tree/v3.2.0"
acknowledgement: "We would like to thank David Bartl and Jasmin Blanchette for frequent
  consultations.\r\nWe would also like to express gratitude to Henrik Böving for a
  help with generalization\r\nfrom extended rationals to extended linearly ordered
  fields and to Andrew Yang for the\r\nproof of Finset.univ_sum_of_zero_when_not.
  We would also like to acknowledge Antoine\r\nChambert-Loir, Apurva Nakade, Yaël
  Dillies, Richard Copley, Edward van de Meent, Markus\r\nHimmel, Mario Carneiro,
  and Kevin Buzzard."
article_number: '14253'
article_processing_charge: Yes (in subscription journal)
article_type: original
arxiv: 1
author:
- first_name: Martin
  full_name: Dvorak, Martin
  id: 40ED02A8-C8B4-11E9-A9C0-453BE6697425
  last_name: Dvorak
  orcid: 0000-0001-5293-214X
- first_name: Vladimir
  full_name: Kolmogorov, Vladimir
  id: 3D50B0BA-F248-11E8-B48F-1D18A9856A87
  last_name: Kolmogorov
citation:
  ama: Dvorak M, Kolmogorov V. Duality theory in linear optimization and its extensions
    -- formally verified. <i>Annals of Formalized Mathematics</i>. 2026;2. doi:<a
    href="https://doi.org/10.46298/afm.14253">10.46298/afm.14253</a>
  apa: Dvorak, M., &#38; Kolmogorov, V. (2026). Duality theory in linear optimization
    and its extensions -- formally verified. <i>Annals of Formalized Mathematics</i>.
    EPI Sciences. <a href="https://doi.org/10.46298/afm.14253">https://doi.org/10.46298/afm.14253</a>
  chicago: Dvorak, Martin, and Vladimir Kolmogorov. “Duality Theory in Linear Optimization
    and Its Extensions -- Formally Verified.” <i>Annals of Formalized Mathematics</i>.
    EPI Sciences, 2026. <a href="https://doi.org/10.46298/afm.14253">https://doi.org/10.46298/afm.14253</a>.
  ieee: M. Dvorak and V. Kolmogorov, “Duality theory in linear optimization and its
    extensions -- formally verified,” <i>Annals of Formalized Mathematics</i>, vol.
    2. EPI Sciences, 2026.
  ista: Dvorak M, Kolmogorov V. 2026. Duality theory in linear optimization and its
    extensions -- formally verified. Annals of Formalized Mathematics. 2, 14253.
  mla: Dvorak, Martin, and Vladimir Kolmogorov. “Duality Theory in Linear Optimization
    and Its Extensions -- Formally Verified.” <i>Annals of Formalized Mathematics</i>,
    vol. 2, 14253, EPI Sciences, 2026, doi:<a href="https://doi.org/10.46298/afm.14253">10.46298/afm.14253</a>.
  short: M. Dvorak, V. Kolmogorov, Annals of Formalized Mathematics 2 (2026).
corr_author: '1'
das_tickbox: '0'
date_created: 2026-07-29T09:06:55Z
date_published: 2026-03-13T00:00:00Z
date_updated: 2026-07-29T10:50:17Z
day: '13'
ddc:
- '500'
department:
- _id: VlKo
- _id: GradSch
doi: 10.46298/afm.14253
external_id:
  arxiv:
  - '2409.08119'
has_accepted_license: '1'
intvolume: '         2'
keyword:
- Farkas lemma
- linear programming
- extended reals
- calculus of inductive constructions
language:
- iso: eng
mathsc:
- 68V20
- 15A39
- 90C05
month: '03'
oa_version: Published Version
publication: Annals of Formalized Mathematics
publication_identifier:
  eissn:
  - 3117-4604
publication_status: published
publisher: EPI Sciences
quality_controlled: '1'
related_material:
  record:
  - id: '20071'
    relation: earlier_version
    status: public
researchdata_availability: no
status: public
supplementarymaterial: no
title: Duality theory in linear optimization and its extensions -- formally verified
tmp:
  image: /images/cc_by.png
  legal_code_url: https://creativecommons.org/licenses/by/4.0/legalcode
  name: Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)
  short: CC BY (4.0)
type: journal_article
user_id: 2DF688A6-F248-11E8-B48F-1D18A9856A87
volume: 2
year: '2026'
...
