{"has_accepted_license":"1","date_created":"2024-06-23T22:01:02Z","citation":{"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.” <i>Magnetic Resonance</i>. Copernicus Publications, 2024. <a href=\"https://doi.org/10.5194/mr-5-69-2024\">https://doi.org/10.5194/mr-5-69-2024</a>.","apa":"Aebischer, K., Becker, L. M., Schanda, P., &#38; Ernst, M. (2024). Evaluating the motional timescales contributing to averaged anisotropic interactions in MAS solid-state NMR. <i>Magnetic Resonance</i>. Copernicus Publications. <a href=\"https://doi.org/10.5194/mr-5-69-2024\">https://doi.org/10.5194/mr-5-69-2024</a>","ama":"Aebischer K, Becker LM, Schanda P, Ernst M. Evaluating the motional timescales contributing to averaged anisotropic interactions in MAS solid-state NMR. <i>Magnetic Resonance</i>. 2024;5(1):69-86. doi:<a href=\"https://doi.org/10.5194/mr-5-69-2024\">10.5194/mr-5-69-2024</a>","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,” <i>Magnetic Resonance</i>, 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.","short":"K. Aebischer, L.M. Becker, P. Schanda, M. Ernst, Magnetic Resonance 5 (2024) 69–86.","mla":"Aebischer, Kathrin, et al. “Evaluating the Motional Timescales Contributing to Averaged Anisotropic Interactions in MAS Solid-State NMR.” <i>Magnetic Resonance</i>, vol. 5, no. 1, Copernicus Publications, 2024, pp. 69–86, doi:<a href=\"https://doi.org/10.5194/mr-5-69-2024\">10.5194/mr-5-69-2024</a>."},"type":"journal_article","title":"Evaluating the motional timescales contributing to averaged anisotropic interactions in MAS solid-state NMR","month":"06","date_updated":"2024-06-27T06:49:50Z","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","scopus_import":"1","publisher":"Copernicus Publications","issue":"1","ddc":["530"],"year":"2024","abstract":[{"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.","lang":"eng"}],"publication_identifier":{"eissn":["2699-0016"]},"oa_version":"Published Version","department":[{"_id":"PaSc"}],"article_type":"original","status":"public","date_published":"2024-06-11T00:00:00Z","publication":"Magnetic Resonance","publication_status":"published","day":"11","doi":"10.5194/mr-5-69-2024","author":[{"last_name":"Aebischer","full_name":"Aebischer, Kathrin","first_name":"Kathrin"},{"full_name":"Becker, Lea Marie","last_name":"Becker","id":"36336939-eb97-11eb-a6c2-c83f1214ca79","orcid":"0000-0002-6401-5151","first_name":"Lea Marie"},{"last_name":"Schanda","full_name":"Schanda, Paul","id":"7B541462-FAF6-11E9-A490-E8DFE5697425","orcid":"0000-0002-9350-7606","first_name":"Paul"},{"first_name":"Matthias","full_name":"Ernst, Matthias","last_name":"Ernst"}],"volume":5,"_id":"17161","project":[{"grant_number":"26777","_id":"7be609c4-9f16-11ee-852c-85015ce2b9b0","name":"Exploring protein dynamics by solid-state MAS NMR through specific labeling approaches"}],"intvolume":"         5","quality_controlled":"1","language":[{"iso":"eng"}],"oa":1,"tmp":{"legal_code_url":"https://creativecommons.org/licenses/by/4.0/legalcode","short":"CC BY (4.0)","name":"Creative Commons Attribution 4.0 International Public License (CC-BY 4.0)","image":"/images/cc_by.png"},"file_date_updated":"2024-06-27T06:42:55Z","page":"69-86","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","file":[{"checksum":"d01074f6919387fcaf8c9ebed320ccae","file_id":"17181","date_created":"2024-06-27T06:42:55Z","success":1,"access_level":"open_access","relation":"main_file","file_name":"2024_MagneticResonance_Aebischer.pdf","date_updated":"2024-06-27T06:42:55Z","file_size":6736194,"content_type":"application/pdf","creator":"dernst"}]}