@article{15116, abstract = {Water is known to play an important role in collagen self-assembly, but it is still largely unclear how water–collagen interactions influence the assembly process and determine the fibril network properties. Here, we use the H2O/D2O isotope effect on the hydrogen-bond strength in water to investigate the role of hydration in collagen self-assembly. We dissolve collagen in H2O and D2O and compare the growth kinetics and the structure of the collagen assemblies formed in these water isotopomers. Surprisingly, collagen assembly occurs ten times faster in D2O than in H2O, and collagen in D2O self-assembles into much thinner fibrils, that form a more inhomogeneous and softer network, with a fourfold reduction in elastic modulus when compared to H2O. Combining spectroscopic measurements with atomistic simulations, we show that collagen in D2O is less hydrated than in H2O. This partial dehydration lowers the enthalpic penalty for water removal and reorganization at the collagen–water interface, increasing the self-assembly rate and the number of nucleation centers, leading to thinner fibrils and a softer network. Coarse-grained simulations show that the acceleration in the initial nucleation rate can be reproduced by the enhancement of electrostatic interactions. These results show that water acts as a mediator between collagen monomers, by modulating their interactions so as to optimize the assembly process and, thus, the final network properties. We believe that isotopically modulating the hydration of proteins can be a valuable method to investigate the role of water in protein structural dynamics and protein self-assembly.}, author = {Giubertoni, Giulia and Feng, Liru and Klein, Kevin and Giannetti, Guido and Rutten, Luco and Choi, Yeji and Van Der Net, Anouk and Castro-Linares, Gerard and Caporaletti, Federico and Micha, Dimitra and Hunger, Johannes and Deblais, Antoine and Bonn, Daniel and Sommerdijk, Nico and Šarić, Anđela and Ilie, Ioana M. and Koenderink, Gijsje H. and Woutersen, Sander}, issn = {1091-6490}, journal = {Proceedings of the National Academy of Sciences of the United States of America}, number = {11}, publisher = {National Academy of Sciences}, title = {{Elucidating the role of water in collagen self-assembly by isotopically modulating collagen hydration}}, doi = {10.1073/pnas.2313162121}, volume = {121}, year = {2024}, } @article{18526, abstract = {Multivesicular endosomes (MVEs) sequester membrane proteins destined for degradation within intralumenal vesicles (ILVs), a process mediated by the membrane-remodeling action of Endosomal Sorting Complex Required for Transport (ESCRT) proteins. In Arabidopsis, endosomal membrane constriction and scission are uncoupled, resulting in the formation of extensive concatenated ILV networks and enhancing cargo sequestration efficiency. Here, we used a combination of electron tomography, computer simulations, and mathematical modeling to address the questions of when concatenated ILV networks evolved in plants and what drives their formation. Through morphometric analyses of tomographic reconstructions of endosomes across yeast, algae, and various land plants, we have found that ILV concatenation is widespread within plant species, but only prevalent in seed plants, especially in flowering plants. Multiple budding sites that require the formation of pores in the limiting membrane were only identified in hornworts and seed plants, suggesting that this mechanism has evolved independently in both plant lineages. To identify the conditions under which these multiple budding sites can arise, we used particle-based molecular dynamics simulations and found that changes in ESCRT filament properties, such as filament curvature and membrane binding energy, can generate the membrane shapes observed in multiple budding sites. To understand the relationship between membrane budding activity and ILV network topology, we performed computational simulations and identified a set of membrane remodeling parameters that can recapitulate our tomographic datasets.}, author = {Weiner, Ethan and Berryman, Elizabeth and Frey, Felix F and Solís, Ariadna González and Leier, André and Lago, Tatiana Marquez and Šarić, Anđela and Otegui, Marisa S.}, issn = {1091-6490}, journal = {Proceedings of the National Academy of Sciences of the United States of America}, number = {44}, publisher = {National Academy of Sciences}, title = {{Endosomal membrane budding patterns in plants}}, doi = {10.1073/pnas.2409407121}, volume = {121}, year = {2024}, } @article{15401, abstract = {Amide-proton-detected magic-angle-spinning NMR of deuterated proteins has become a main technique in NMR-based structural biology. In standard deuteration protocols that rely on D2O-based culture media, non-exchangeable amide sites remain deuterated, making these sites unobservable. Here we demonstrate that proteins produced with a H2O-based culture medium doped with deuterated cell lysate allow scientists to overcome this “reprotonation bottleneck” while retaining a high level of deuteration (ca. 80 %) and narrow linewidths. We quantified coherence lifetimes of several proteins prepared with this labeling pattern over a range of magic-angle-spinning (MAS) frequencies (40–100 kHz). We demonstrate that under commonly used conditions (50–60 kHz MAS), the amide 1H linewidths with our labeling approach are comparable to those of perdeuterated proteins and better than those of protonated samples at 100 kHz. For three proteins in the 33–50 kDa size range, many previously unobserved amides become visible. We report how to prepare the deuterated cell lysate for our approach from fractions of perdeuterated cultures which are usually discarded, and we show that such media can be used identically to commercial media. The residual protonation of Hα sites allows for well-resolved Hα-detected spectra and Hα resonance assignment, exemplified by the de novo assignment of 168 Hα sites in a 39 kDa protein. The approach based on this H2O/cell-lysate deuteration and MAS frequencies compatible with 1.3 or 1.9 mm rotors presents a strong sensitivity benefit over 0.7 mm 100 kHz MAS experiments.}, author = {Napoli, Federico and Guan, Jia-Ying and Arnaud, Charles-Adrien and Macek, Pavel and Fraga, Hugo and Breyton, Cécile and Schanda, Paul}, issn = {2699-0016}, journal = {Magnetic Resonance}, number = {1}, pages = {33--49}, publisher = {Copernicus Publications}, title = {{Deuteration of proteins boosted by cell lysates: High-resolution amide and Ha magic-angle-spinning (MAS) NMR without the reprotonation bottleneck}}, doi = {10.5194/mr-5-33-2024}, volume = {5}, year = {2024}, } @article{18072, abstract = {The individualization of chromosomes during early mitosis and their clustering upon exit from cell division are two key transitions that ensure efficient segregation of eukaryotic chromosomes. Both processes are regulated by the surfactant-like protein Ki-67, but how Ki-67 achieves these diametric functions has remained unknown. Here, we report that Ki-67 radically switches from a chromosome repellent to a chromosome attractant during anaphase in human cells. We show that Ki-67 dephosphorylation during mitotic exit and the simultaneous exposure of a conserved basic patch induce the RNA-dependent formation of a liquid-like condensed phase on the chromosome surface. Experiments and coarse-grained simulations support a model in which the coalescence of chromosome surfaces, driven by co-condensation of Ki-67 and RNA, promotes clustering of chromosomes. Our study reveals how the switch of Ki-67 from a surfactant to a liquid-like condensed phase can generate mechanical forces during genome segregation that are required for re-establishing nuclear-cytoplasmic compartmentalization after mitosis.}, author = {Hernandez-Armendariz, Alberto and Sorichetti, Valerio and Hayashi, Yuki and Koskova, Zuzana and Brunner, Andreas and Ellenberg, Jan and Šarić, Anđela and Cuylen-Haering, Sara}, issn = {1097-4164}, journal = {Molecular Cell}, number = {17}, pages = {P3254--3270.E9}, publisher = {Cell Press}, title = {{A liquid-like coat mediates chromosome clustering during mitotic exit}}, doi = {10.1016/j.molcel.2024.07.022}, volume = {84}, year = {2024}, } @article{17239, abstract = {Collagen is the most abundant protein in tissue scaffolds in live organisms. Collagen can self-assemble in vitro, which has led to a number of biotechnological and biomedical applications. To understand the dominant factors that participate in the formation of collagen nanostructures, here we study in real time and with nanoscale resolution the disassembly and reassembly of collagens. We implement a high-speed force microscope, which provides in situ high spatiotemporal resolution images of collagen nanostructures under changing pH conditions. The disassembly and reassembly are dominated by the electrostatic interactions among amino-acid residues of different molecules. Acidic conditions favor disassembly by neutralizing negatively charged residues. The process sets a net repulsive force between collagen molecules. A neutral pH favors the presence of negative and positively charged residues along the collagen molecules, which promotes their electrostatic attraction. Molecular dynamics simulations reproduce the experimental behavior and validate the electrostatic-based model of the disassembly and reassembly processes.}, author = {Garcia-Sacristan, Clara and Gisbert, Victor G. and Klein, Kevin and Šarić, Anđela and Garcia, Ricardo}, issn = {1936-086X}, journal = {ACS Nano}, number = {28}, pages = {18485--18492}, publisher = {American Chemical Society}, title = {{In operando imaging electrostatic-driven disassembly and reassembly of collagen nanostructures}}, doi = {10.1021/acsnano.4c03839}, volume = {18}, year = {2024}, } @article{18704, abstract = {Clathrin-mediated endocytosis is the main pathway used by eukaryotic cells to take up extracellular material, but the dominant physical mechanisms driving this process are still elusive. Recently, several high-resolution imaging techniques have been used on different cell lines to measure the geometrical properties of clathrin-coated pits over their whole lifetime. Here, we first show that the combination of all datasets with the recently introduced cooperative curvature model defines a consensus pathway, which is characterized by a flat-to-curved transition at finite area, followed by linear growth and subsequent saturation of curvature. We then apply an energetic model for the composite of the plasma membrane and clathrin coat to this consensus pathway to show that the dominant mechanism for invagination could be coat stiffening, which might originate from cooperative interactions between the different clathrin molecules and progressively drives the system toward its intrinsic curvature. Our theory predicts that two length scales determine the invagination pathway, namely the patch size at which the flat-to-curved transition occurs and the final pit radius.}, author = {Frey, Felix F and Schwarz, Ulrich S.}, issn = {2470-0053}, journal = {Physical Review E}, number = {6}, publisher = {American Physical Society}, title = {{Coat stiffening can explain invagination of clathrin-coated membranes}}, doi = {10.1103/PhysRevE.110.064403}, volume = {110}, year = {2024}, } @misc{22987, abstract = {Imaging data of all main and supplementary figures. The files are the raw microcopy files including all Z-slices and timepoints. }, author = {Hernandez-Armendariz, Alberto and Cuylen-Haering, Sara}, publisher = {Repository}, title = {{A liquid-like coat mediates chromosome clustering during mitotic exit. Hernandez-Armendariz et al.}}, doi = {10.17632/dwcpnncsyd.1}, year = {2024}, } @misc{22940, author = { Sivertsen, Astrid and Napoli, Federico and Schanda, Paul}, publisher = {Repository}, title = {{Amide and a-hydrogens extension to the Solid-state NMR assignment of P. horikoshii TET2}}, doi = {10.13018/BMR52400}, year = {2024}, } @misc{15126, abstract = {This zip file contains data, and analysis for the paper "Elucidating the role of water in collagen self-assembly by isotopically modulating collagen hydration".}, author = {Giubertoni, G. and Woutersen, S.}, publisher = {Figshare}, title = {{Dataset Collagen Self Assembly in H2O and D2O}}, doi = {10.21942/UVA.24829896}, year = {2024}, } @inproceedings{17374, abstract = {Achieving photorealistic 3D view synthesis and relighting of human portraits is pivotal for advancing AR/VR applications. Existing methodologies in portrait relighting demonstrate substantial limitations in terms of generalization and 3D consistency, coupled with inaccuracies in physically realistic lighting and identity preservation. Furthermore, personalization from a single view is difficult to achieve and often requires multiview images during the testing phase or involves slow optimization processes. This paper introduces Lite2Relight , a novel technique that can predict 3D consistent head poses of portraits while performing physically plausible light editing at interactive speed. Our method uniquely extends the generative capabilities and efficient volumetric representation of EG3D, leveraging a lightstage dataset to implicitly disentangle face reflectance and perform relighting under target HDRI environment maps. By utilizing a pre-trained geometry-aware encoder and a feature alignment module, we map input images into a relightable 3D space, enhancing them with a strong face geometry and reflectance prior. Through extensive quantitative and qualitative evaluations, we show that our method outperforms the state-of-the-art methods in terms of efficacy, photorealism, and practical application. This includes producing 3D-consistent results of the full head, including hair, eyes, and expressions. Lite2Relight paves the way for large-scale adoption of photorealistic portrait editing in various domains, offering a robust, interactive solution to a previously constrained problem.}, author = {Rao, Pramod and Fox, Gereon and Meka, Abhimitra and Mallikarjun, B. R. and Zhan, Fangneng and Weyrich, Tim and Bickel, Bernd and Pfister, Hanspeter and Matusik, Wojciech and Elgharib, Mohamed and Theobalt, Christian}, booktitle = {Proceedings - SIGGRAPH 2024 Conference Papers}, isbn = {9798400705250}, location = {Denver, CO, United States}, publisher = {Association for Computing Machinery}, title = {{Lite2Relight: 3D-aware single image portrait relighting}}, doi = {10.1145/3641519.3657470}, year = {2024}, } @article{17460, abstract = {Filaments in the cell commonly treadmill. Driven by energy consumption, they grow on one end while shrinking on the other, causing filaments to appear motile even though individual proteins remain static. This process is characteristic of cytoskeletal filaments and leads to collective filament self-organization. Here we show that treadmilling drives filament nematic ordering by dissolving misaligned filaments. Taking the bacterial FtsZ protein involved in cell division as an example, we show that this mechanism aligns FtsZ filaments in vitro and drives the organization of the division ring in living Bacillus subtilis cells. We find that ordering via local dissolution also allows the system to quickly respond to chemical and geometrical biases in the cell, enabling us to quantitatively explain the ring formation dynamics in vivo. Beyond FtsZ and other cytoskeletal filaments, our study identifies a mechanism for self-organization via constant birth and death of energy-consuming filaments.}, author = {Vanhille-Campos, Christian Eduardo and Whitley, Kevin D. and Radler, Philipp and Loose, Martin and Holden, Séamus and Šarić, Anđela}, issn = {1745-2481}, journal = {Nature Physics}, pages = {1670--1678}, publisher = {Springer Nature}, title = {{Self-organization of mortal filaments and its role in bacterial division ring formation}}, doi = {10.1038/s41567-024-02597-8}, volume = {20}, year = {2024}, } @article{14488, abstract = {Portrait viewpoint and illumination editing is an important problem with several applications in VR/AR, movies, and photography. Comprehensive knowledge of geometry and illumination is critical for obtaining photorealistic results. Current methods are unable to explicitly model in 3D while handling both viewpoint and illumination editing from a single image. In this paper, we propose VoRF, a novel approach that can take even a single portrait image as input and relight human heads under novel illuminations that can be viewed from arbitrary viewpoints. VoRF represents a human head as a continuous volumetric field and learns a prior model of human heads using a coordinate-based MLP with individual latent spaces for identity and illumination. The prior model is learned in an auto-decoder manner over a diverse class of head shapes and appearances, allowing VoRF to generalize to novel test identities from a single input image. Additionally, VoRF has a reflectance MLP that uses the intermediate features of the prior model for rendering One-Light-at-A-Time (OLAT) images under novel views. We synthesize novel illuminations by combining these OLAT images with target environment maps. Qualitative and quantitative evaluations demonstrate the effectiveness of VoRF for relighting and novel view synthesis, even when applied to unseen subjects under uncontrolled illumination. This work is an extension of Rao et al. (VoRF: Volumetric Relightable Faces 2022). We provide extensive evaluation and ablative studies of our model and also provide an application, where any face can be relighted using textual input.}, author = {Rao, Pramod and Mallikarjun, B. R. and Fox, Gereon and Weyrich, Tim and Bickel, Bernd and Pfister, Hanspeter and Matusik, Wojciech and Zhan, Fangneng and Tewari, Ayush and Theobalt, Christian and Elgharib, Mohamed}, issn = {1573-1405}, journal = {International Journal of Computer Vision}, pages = {1148--1166}, publisher = {Springer Nature}, title = {{A deeper analysis of volumetric relightiable faces}}, doi = {10.1007/s11263-023-01899-3}, volume = {132}, year = {2024}, } @inproceedings{18912, abstract = {This paper presents a computational method for automatically creating fabricable 3D wire sculptures from various input modalities, including 3D models, images, and even text. There are several challenges to wire art creation. For example, artists must express the desired visual as a sparse wire representation. It is also difficult to manually bend wires in the air without guidance to fabricate the designed 3D curves. Our workflow solves these challenges by using two core techniques. First, we present an algorithm that automatically generates a fabricable 3D curve representation of the target based on a loss function that measures the semantic distance between the rendered curve and the target. The loss function can be defined using different pre-trained vision-language neural networks to generate wire art from different input types. The loss function is then optimized using differentiable rendering specifically targeting 3D parametric curves. Our method can incorporate various fabrication constraints on the wire as additional regularization terms in the optimization process. Second, we present an algorithm to generate a 3D printable jig structure that can be used to fabricate the generated wire path. The major challenge in the jig generation stems from the design of an intersection-free surface mesh for 3D printing, which we address with our inflation algorithm. The experimental results indicate that our method can handle a wider range of input types and can produce physically fabricable wire shapes compared to previous wire generation methods. Various wire arts have been fabricated using our 3D-printed jig to demonstrate its effectiveness in 3D wire bending.}, author = {Tojo, Kenji and Shamir, Ariel and Bickel, Bernd and Umetani, Nobuyuki}, booktitle = {SIGGRAPH '24: ACM SIGGRAPH 2024 Conference Papers}, isbn = {9798400705250}, location = {Denver, CO, United States}, publisher = {ACM}, title = {{Fabricable 3D wire art}}, doi = {10.1145/3641519.3657453}, year = {2024}, } @misc{22988, abstract = {This repository contains all the necessary files to replicate the simulations and analyse the data presented in the following publication: "Self-organization of mortal filaments and its role in bacterial division ring formation" - C. Vanhille-Campos et al. (DOI: https://doi.org/10.1038/s41567-024-02597-8) See README files for details. ABSTRACT: Filaments in the cell commonly treadmill. Driven by energy consumption, they grow on one end while shrinking on the other, causing filaments to appear motile even though individual proteins remain static. This process is characteristic of cytoskeletal filaments and leads to collective filament self-organization. Here we show that treadmilling drives filament nematic ordering by dissolving misaligned filaments. Taking the bacterial FtsZ protein involved in cell division as an example, we show that this mechanism aligns FtsZ filaments in vitro and drives the formation of the division ring in living Bacillus subtilis cells. We find that ordering via local dissolution also allows the system to quickly respond to chemical and geometrical biases in the cell, enabling us to quantitatively explain the ring formation dynamics in vivo. Beyond FtsZ and other cytoskeletal filaments, our study identifies a mechanism for self-organization via constant birth and death of energy-consuming filaments.}, author = {Vanhille Campos, Christian and Saric, Andela}, publisher = {Repository}, title = {{Self-organization of mortal filaments and its role in bacterial division ring formation}}, doi = {10.5522/04/24754527}, year = {2024}, } @article{17458, abstract = {Changes in gene dosage can have tremendous evolutionary potential (e.g. whole-genome duplications), but without compensatory mechanisms, they can also lead to gene dysregulation and pathologies. Sex chromosomes are a paradigmatic example of naturally occurring gene dosage differences and their compensation. In species with chromosome-based sex determination, individuals within the same population necessarily show ‘natural’ differences in gene dosage for the sex chromosomes. In this Review, we focus on the mammalian X chromosome and discuss recent new insights into the dosage-compensation mechanisms that evolved along with the emergence of sex chromosomes, namely X-inactivation and X-upregulation. We also discuss the evolution of the genetic loci and molecular players involved, as well as the regulatory diversity and potentially different requirements for dosage compensation across mammalian species.}, author = {Cecalev, Daniela and Vicoso, Beatriz and Galupa, Rafael}, issn = {1477-9129}, journal = {Development}, number = {15}, publisher = {Company of Biologists}, title = {{Compensation of gene dosage on the mammalian X}}, doi = {10.1242/dev.202891}, volume = {151}, year = {2024}, } @article{18479, abstract = {The dominance of beneficial mutations is a key evolutionary parameter affecting the rate and genetic basis of adaptation, yet it is notoriously difficult to estimate. A leading method to infer it is to compare the relative rates of adaptive substitution for X-linked and autosomal genes, which—according to a classic model by Charlesworth et al. (1987)—is a simple function of the dominance of new beneficial mutations. Recent evidence that rates of adaptive substitution are faster for X-linked genes implies, accordingly, that beneficial mutations are usually recessive. However, this conclusion is incompatible with leading theories of dominance, which predict that beneficial mutations tend to be dominant or overdominant with respect to fitness. To address this incompatibility, we use Fisher’s geometric model to predict the distribution of fitness effects of new mutations and the relative rates of positively selected substitution on the X and autosomes. Previous predictions of faster-X theory emerge as a special case of our model in which the phenotypic effects of mutations are small relative to the distance to the phenotypic optimum. But as mutational effects become large relative to the optimum, we observe an elevated tempo of positively selected substitutions on the X relative to the autosomes across a broader range of dominance conditions, including those predicted by theories of dominance. Our results imply that, contrary to previous models, dominant and overdominant beneficial mutations can plausibly generate patterns of faster-X adaptation. We discuss resulting implications for genomic studies of adaptation and inferences of dominance.}, author = {Mcdonough, Yasmine and Ruzicka, Filip and Connallon, Tim}, issn = {1091-6490}, journal = {Proceedings of the National Academy of Sciences of the United States of America}, number = {44}, publisher = {National Academy of Sciences}, title = {{Reconciling theories of dominance with the relative rates of adaptive substitution on sex chromosomes and autosomes}}, doi = {10.1073/pnas.2406335121}, volume = {121}, year = {2024}, } @article{18761, abstract = {Termites, together with cockroaches, belong to the Blattodea. They possess an XX/XY sex determination system which has evolved from an XX/X0 system present in other Blattodean species, such as cockroaches and wood roaches. Little is currently known about the sex chromosomes of termites, their gene content, or their evolution. We here investigate the X chromosome of multiple termite species and compare them with the X chromosome of cockroaches using genomic and transcriptomic data. We find that the X chromosome of the termite Macrotermes natalensis is large and differentiated showing hall marks of sex chromosome evolution such as dosage compensation, while this does not seem to be the case in the other two termite species investigated here where sex chromosomes may be evolutionary younger. Furthermore, the X chromosome in M. natalensis is different from the X chromosome found in the cockroach Blattella germanica indicating that sex chromosome turn-over events may have happened during termite evolution.}, author = {Fraser, Roxanne and Moraa, Ruth and Djolai, Annika and Meisenheimer, Nils and Laube, Sophie and Vicoso, Beatriz and Huylmans, Ann K}, issn = {1759-6653}, journal = {Genome Biology and Evolution}, number = {12}, publisher = {Oxford University Press}, title = {{Evidence for a novel X chromosome in termites}}, doi = {10.1093/gbe/evae265}, volume = {16}, year = {2024}, } @misc{17362, abstract = {This is the supplementary data for the paper titled "Single-nucleus atlas of the Artemia female reproductive system suggests germline repression of the Z chromosome", where we described the generation and analysis of single-nucleus expression and chromatin-accessibility data from the female reproductive system of Artemia franciscana. We compared our dataset to the published Drosophila single-nucleus data (over 400 million years of divergence) and highlighted the extreme conservation of several of the molecular pathways of oogenesis and meiosis. We found evidence of global transcriptional quiescence and chromatin condensation in late germ cells, highlighting the conserved role of this repressive stage in arthropod oogenesis. Additionally, we explored the expression patterns of the ZW sex chromosomes during oogenesis. Our data shows that the Z-chromosome is consistently downregulated in germline cells. While this is partly driven by a lack of dosage compensation in the germline, a subset of cells show stronger repression of the Z chromosome.}, author = {Elkrewi, Marwan N and Vicoso, Beatriz}, publisher = {Institute of Science and Technology Austria}, title = {{Data for: "Single-nucleus atlas of the Artemia female reproductive system suggests germline repression of the Z chromosome"}}, doi = {10.15479/AT:ISTA:17362}, year = {2024}, } @article{18952, abstract = {A seventh blind test of crystal structure prediction was organized by the Cambridge Crystallographic Data Centre featuring seven target systems of varying complexity: a silicon and iodine-containing molecule, a copper coordination complex, a near-rigid molecule, a cocrystal, a polymorphic small agrochemical, a highly flexible polymorphic drug candidate, and a polymorphic morpholine salt. In this first of two parts focusing on structure generation methods, many crystal structure prediction (CSP) methods performed well for the small but flexible agrochemical compound, successfully reproducing the experimentally observed crystal structures, while few groups were successful for the systems of higher complexity. A powder X-ray diffraction (PXRD) assisted exercise demonstrated the use of CSP in successfully determining a crystal structure from a low-quality PXRD pattern. The use of CSP in the prediction of likely cocrystal stoichiometry was also explored, demonstrating multiple possible approaches. Crystallographic disorder emerged as an important theme throughout the test as both a challenge for analysis and a major achievement where two groups blindly predicted the existence of disorder for the first time. Additionally, large-scale comparisons of the sets of predicted crystal structures also showed that some methods yield sets that largely contain the same crystal structures.}, author = {Hunnisett, Lily M. and Nyman, Jonas and Francia, Nicholas and Abraham, Nathan S. and Adjiman, Claire S. and Aitipamula, Srinivasulu and Alkhidir, Tamador and Almehairbi, Mubarak and Anelli, Andrea and Anstine, Dylan M. and Anthony, John E. and Arnold, Joseph E. and Bahrami, Faezeh and Bellucci, Michael A. and Bhardwaj, Rajni M. and Bier, Imanuel and Bis, Joanna A. and Boese, A. Daniel and Bowskill, David H. and Bramley, James and Brandenburg, Jan Gerit and Braun, Doris E. and Butler, Patrick W. V. and Cadden, Joseph and Carino, Stephen and Chan, Eric J. and Chang, Chao and Cheng, Bingqing and Clarke, Sarah M. and Coles, Simon J. and Cooper, Richard I. and Couch, Ricky and Cuadrado, Ramon and Darden, Tom and Day, Graeme M. and Dietrich, Hanno and Ding, Yiming and DiPasquale, Antonio and Dhokale, Bhausaheb and van Eijck, Bouke P. and Elsegood, Mark R. J. and Firaha, Dzmitry and Fu, Wenbo and Fukuzawa, Kaori and Glover, Joseph and Goto, Hitoshi and Greenwell, Chandler and Guo, Rui and Harter, Jürgen and Helfferich, Julian and Hofmann, Detlef W. M. and Hoja, Johannes and Hone, John and Hong, Richard and Hutchison, Geoffrey and Ikabata, Yasuhiro and Isayev, Olexandr and Ishaque, Ommair and Jain, Varsha and Jin, Yingdi and Jing, Aling and Johnson, Erin R. and Jones, Ian and Jose, K. V. Jovan and Kabova, Elena A. and Keates, Adam and Kelly, Paul F. and Khakimov, Dmitry and Konstantinopoulos, Stefanos and Kuleshova, Liudmila N. and Li, He and Lin, Xiaolu and List, Alexander and Liu, Congcong and Liu, Yifei Michelle and Liu, Zenghui and Liu, Zhi-Pan and Lubach, Joseph W. and Marom, Noa and Maryewski, Alexander A. and Matsui, Hiroyuki and Mattei, Alessandra and Mayo, R. Alex and Melkumov, John W. and Mohamed, Sharmarke and Momenzadeh Abardeh, Zahrasadat and Muddana, Hari S. and Nakayama, Naofumi and Nayal, Kamal Singh and Neumann, Marcus A. and Nikhar, Rahul and Obata, Shigeaki and O'Connor, Dana and Oganov, Artem R. and Okuwaki, Koji and Otero-de-la-Roza, Alberto and Pantelides, Constantinos C. and Parkin, Sean and Pickard, Chris J. and Pilia, Luca and Pivina, Tatyana and Podeszwa, Rafał and Price, Alastair J. A. and Price, Louise S. and Price, Sarah L. and Probert, Michael R. and Pulido, Angeles and Ramteke, Gunjan Rajendra and Rehman, Atta Ur and Reutzel-Edens, Susan M. and Rogal, Jutta and Ross, Marta J. and Rumson, Adrian F. and Sadiq, Ghazala and Saeed, Zeinab M. and Salimi, Alireza and Salvalaglio, Matteo and Sanders de Almada, Leticia and Sasikumar, Kiran and Sekharan, Sivakumar and Shang, Cheng and Shankland, Kenneth and Shinohara, Kotaro and Shi, Baimei and Shi, Xuekun and Skillman, A. Geoffrey and Song, Hongxing and Strasser, Nina and van de Streek, Jacco and Sugden, Isaac J. and Sun, Guangxu and Szalewicz, Krzysztof and Tan, Benjamin I. and Tan, Lu and Tarczynski, Frank and Taylor, Christopher R. and Tkatchenko, Alexandre and Tom, Rithwik and Tuckerman, Mark E. and Utsumi, Yohei and Vogt-Maranto, Leslie and Weatherston, Jake and Wilkinson, Luke J. and Willacy, Robert D. and Wojtas, Lukasz and Woollam, Grahame R. and Yang, Zhuocen and Yonemochi, Etsuo and Yue, Xin and Zeng, Qun and Zhang, Yizu and Zhou, Tian and Zhou, Yunfei and Zubatyuk, Roman and Cole, Jason C.}, issn = {2052-5206}, journal = {Acta Crystallographica Section B}, number = {6}, pages = {517--547}, publisher = {International Union of Crystallography}, title = {{The seventh blind test of crystal structure prediction: Structure generation methods}}, doi = {10.1107/s2052520624007492}, volume = {80}, year = {2024}, } @article{15311, abstract = {Materials with low thermal conductivity usually have complex crystal structures. Herein we experimentally find that a simple crystal structure material AgTlI2 (I4/mcm) owns an extremely low thermal conductivity of 0.25 W/mK at room temperature. To understand this anomaly, we perform in-depth theoretical studies based on ab initio molecular dynamics simulations and anharmonic lattice dynamics. We find that the unique atomic arrangement and weak chemical bonding provide a permissive environment for strong oscillations of Ag atoms, leading to a considerable rattling behaviour and giant lattice anharmonicity. This feature is also verified by the experimental probability density function refinement of single-crystal diffraction. The particularly strong anharmonicity breaks down the conventional phonon gas model, giving rise to non-negligible wavelike phonon behaviours in AgTlI2 at 300 K. Intriguingly, unlike many strongly anharmonic materials where a small propagative thermal conductivity is often accompanied by a large diffusive thermal conductivity, we find an unusual coexistence of ultralow propagative and diffusive thermal conductivities in AgTlI2 based on the thermal transport unified theory. This study underscores the potential of simple crystal structures in achieving low thermal conductivity and encourages further experimental research to enrich the family of materials with ultralow thermal conductivity.}, author = {Zeng, Zezhu and Shen, Xingchen and Cheng, Ruihuan and Perez, Olivier and Ouyang, Niuchang and Fan, Zheyong and Lemoine, Pierric and Raveau, Bernard and Guilmeau, Emmanuel and Chen, Yue}, issn = {2041-1723}, journal = {Nature Communications}, publisher = {Springer Nature}, title = {{Pushing thermal conductivity to its lower limit in crystals with simple structures}}, doi = {10.1038/s41467-024-46799-3}, volume = {15}, year = {2024}, }