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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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| Udgivet i: | J Magn Reson |
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| Main Authors: | , , , |
| Format: | Artigo |
| Sprog: | Inglês |
| Udgivet: |
2020
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| 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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