Error assessment in molecular dynamics trajectories using computed NMR chemical shifts

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• 作者：David R. Koes ; John K. Vries ; ^{vriesjk@pitt.edu}
• 关键词：Molecular dynamics ; Chemical shift ; Peptide bonds ; Force fields
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 January 2017
• 年：2017
• 卷：1099
• 期：Complete
• 页码：152-166
• 全文大小：3036 K
• 卷排序：1099

文摘

De novo calculation of chemical shifts from molecular dynamics simulations is described. The method supports comparison of simulation data with experimental observables. Template matching can successfully apply quantum calculations to conformational ensembles. The method was applied to 6 model proteins to reveal systematic errors. Observed errors are greater than the expected error of the method.