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Ingenuity in performing replica permutation: How to order the state labels for improving sampling efficiency.

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第一作者： Daiki,Fukuhara

第一单位： Department of Structural Molecular Science, SOKENDAI (The Graduate University for Advanced Studies), Okazaki, Japan.;Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki, Japan.

作者： Daiki,Fukuhara ^[1] ; Masataka,Yamauchi ^[1] ; Satoru G,Itoh ^[2] ; Hisashi,Okumura ^[2]

作者单位： Department of Structural Molecular Science, SOKENDAI (The Graduate University for Advanced Studies), Okazaki, Japan.;Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki, Japan. ^[1] Department of Structural Molecular Science, SOKENDAI (The Graduate University for Advanced Studies), Okazaki, Japan.;Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, National Institutes of Natural Sciences, Okazaki, Japan.;Exploratory Research Center on Life and Living Systems (ExCELLS), National Institutes of Natural Sciences, Okazaki, Japan. ^[2]

关键词 Aβ(16-22)Suwa-Todo algorithm molecular dynamics replica-exchange method replica-permutation method

医学主题词肽类(Peptides);分子动力学模拟(Molecular Dynamics Simulation);温度(Temperature)

DOI 10.1002/jcc.27020

PMID 36346137

发布时间 2023-04-15

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准确一般字义偏差语意偏离译文作用小提交