---
_id: '17161'
abstract:
- lang: eng
text: Dynamic processes in molecules can occur on a wide range of timescales, and
it is important to understand which timescales of motion contribute to different
parameters used in dynamics measurements. For spin relaxation, this can easily
be understood from the sampling frequencies of the spectral-density function by
different relaxation-rate constants. In addition to data from relaxation measurements,
determining dynamically averaged anisotropic interactions in magic-angle spinning
(MAS) solid-state NMR allows for better quantification of the amplitude of molecular
motion. For partially averaged anisotropic interactions, the relevant timescales
of motion are not so clearly defined. Whether the averaging depends on the experimental
methods (e.g., pulse sequences) or conditions (e.g., MAS frequency, magnitude
of anisotropic interaction, radio-frequency field amplitudes) is not fully understood.
To investigate these questions, we performed numerical simulations of dynamic
systems based on the stochastic Liouville equation using several experiments for
recoupling the dipolar coupling, chemical-shift anisotropy or quadrupolar coupling.
As described in the literature, the transition between slow motion, where parameters
characterizing the anisotropic interaction are not averaged, and fast motion,
where the tensors are averaged leading to a scaled anisotropic quantity, occurs
over a window of motional rate constants that depends mainly on the strength of
the interaction. This transition region can span 2 orders of magnitude in exchange-rate
constants (typically in the microsecond range) but depends only marginally on
the employed recoupling scheme or sample spinning frequency. The transition region
often coincides with a fast relaxation of coherences, making precise quantitative
measurements difficult. Residual couplings in off-magic-angle experiments, however,
average over longer timescales of motion. While in principle one may gain information
on the timescales of motion from the transition area, extracting such information
is hampered by low signal-to-noise ratio in experimental spectra due to fast relaxation
that occurs in the same region.
acknowledgement: "We would like to thank Kay Saalwächter for pointing out important
aspects of the intermediate regime during the open review process. Lea Marie Becker
is recipient of a DOC fellowship of the Austrian Academy of Sciences at the Institute
of Science and Technology Austria.\r\nThis research has been supported by the Österreichischen
Akademie der Wissenschaften (grant no. PR10660EAW01) and the Schweizerischer Nationalfonds
zur Förderung der Wissenschaftlichen Forschung (grant nos. 200020_188988 and 200020_219375)."
article_processing_charge: Yes
article_type: original
author:
- first_name: Kathrin
full_name: Aebischer, Kathrin
last_name: Aebischer
- 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: Matthias
full_name: Ernst, Matthias
last_name: Ernst
citation:
ama: Aebischer K, Becker LM, Schanda P, Ernst M. Evaluating the motional timescales
contributing to averaged anisotropic interactions in MAS solid-state NMR. Magnetic
Resonance. 2024;5(1):69-86. doi:10.5194/mr-5-69-2024
apa: Aebischer, K., Becker, L. M., Schanda, P., & Ernst, M. (2024). Evaluating
the motional timescales contributing to averaged anisotropic interactions in MAS
solid-state NMR. Magnetic Resonance. Copernicus Publications. https://doi.org/10.5194/mr-5-69-2024
chicago: Aebischer, Kathrin, Lea Marie Becker, Paul Schanda, and Matthias Ernst.
“Evaluating the Motional Timescales Contributing to Averaged Anisotropic Interactions
in MAS Solid-State NMR.” Magnetic Resonance. Copernicus Publications, 2024.
https://doi.org/10.5194/mr-5-69-2024.
ieee: K. Aebischer, L. M. Becker, P. Schanda, and M. Ernst, “Evaluating the motional
timescales contributing to averaged anisotropic interactions in MAS solid-state
NMR,” Magnetic Resonance, vol. 5, no. 1. Copernicus Publications, pp. 69–86,
2024.
ista: Aebischer K, Becker LM, Schanda P, Ernst M. 2024. Evaluating the motional
timescales contributing to averaged anisotropic interactions in MAS solid-state
NMR. Magnetic Resonance. 5(1), 69–86.
mla: Aebischer, Kathrin, et al. “Evaluating the Motional Timescales Contributing
to Averaged Anisotropic Interactions in MAS Solid-State NMR.” Magnetic Resonance,
vol. 5, no. 1, Copernicus Publications, 2024, pp. 69–86, doi:10.5194/mr-5-69-2024.
short: K. Aebischer, L.M. Becker, P. Schanda, M. Ernst, Magnetic Resonance 5 (2024)
69–86.
date_created: 2024-06-23T22:01:02Z
date_published: 2024-06-11T00:00:00Z
date_updated: 2025-06-11T13:26:12Z
day: '11'
ddc:
- '530'
department:
- _id: PaSc
doi: 10.5194/mr-5-69-2024
external_id:
pmid:
- '40384772'
file:
- access_level: open_access
checksum: d01074f6919387fcaf8c9ebed320ccae
content_type: application/pdf
creator: dernst
date_created: 2024-06-27T06:42:55Z
date_updated: 2024-06-27T06:42:55Z
file_id: '17181'
file_name: 2024_MagneticResonance_Aebischer.pdf
file_size: 6736194
relation: main_file
success: 1
file_date_updated: 2024-06-27T06:42:55Z
has_accepted_license: '1'
intvolume: ' 5'
issue: '1'
language:
- iso: eng
license: https://creativecommons.org/licenses/by/4.0/
month: '06'
oa: 1
oa_version: Published Version
page: 69-86
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: Magnetic Resonance
publication_identifier:
eissn:
- 2699-0016
publication_status: published
publisher: Copernicus Publications
quality_controlled: '1'
scopus_import: '1'
status: public
title: Evaluating the motional timescales contributing to averaged anisotropic interactions
in MAS solid-state NMR
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: 5
year: '2024'
...