Effect of solvent model when probing protein dynamics with molecular dynamics

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• 作者：Samuel Genheden ^{samuel.genheden@gu.se}
• 关键词：Molecular dynamics ; Order parameters ; Protein dynamics ; Implicit solvent ; Coarse-graining
• 刊名：Journal of Molecular Graphics and Modelling
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：71
• 期：Complete
• 页码：80-87
• 全文大小：1067 K
• 卷排序：71

文摘

Three solvent model at different resolution were compared on protein dynamics. The three solvent model have different inherent time scales. All solvent models reproduce, on average, the NMR observables equally well. Deviations for side-chains are significantly larger than the deviation for the backbone.