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Using molecular dynamics trajectories to predict nuclear spin relaxation behaviour in large spin systems

Molecular dynamics (MD) trajectories provide useful insights into molecular structure and dynamics. However, questions persist about the quantitative accuracy of those insights. Experimental NMR spin relaxation rates can be used as tests, but only if relaxation superoperators can be efficiently comp...

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Bibliografiske detaljer
Udgivet i:J Magn Reson
Main Authors: Kuprov, Ilya, Morris, Laura C., Glushka, John N., Prestegard, James H.
Format: Artigo
Sprog:Inglês
Udgivet: 2020
Fag:
Online adgang:https://ncbi.nlm.nih.gov/pmc/articles/PMC7873838/
https://ncbi.nlm.nih.gov/pubmed/33445107
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jmr.2020.106891
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