Multiscale enhanced sampling driven by multiple coarse-grained models

被引：13

作者：

Moritsugu, Kei ^{[1
]}

Terada, Tohru ^{[2
]}

Kidera, Akinori ^{[1
]}

机构：

[1] Yokohama City Univ, Grad Sch Med Life Sci, Tsurumi Ku, Yokohama, Kanagawa 2300045, Japan

[2] Univ Tokyo, Grad Sch Agr & Life Sci, Bunkyo Ku, Tokyo 1138657, Japan

来源：

CHEMICAL PHYSICS LETTERS | 2014年 / 616卷

关键词：

MOLECULAR-DYNAMICS METHOD; FREE-ENERGY; CONFORMATIONAL-CHANGE; STRUCTURE PREDICTION; SIMULATIONS; SYSTEMS; TEMPERATURE; TRANSITION; CHIGNOLIN; EFFICIENT;

D O I：

10.1016/j.cplett.2014.10.009

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Enhanced sampling has increased its importance in simulations of large-scale functional dynamics of proteins. "Multiscale enhanced sampling (MSES)" is an enhanced sampling method applicable to large protein systems, in which all-atom (MM) sampling is extended through a coupling with the accelerated dynamics of a coarse-grained (CG) model. Here, we show that the sampling efficiency of MSES can be further improved by using multiple CG copies instead of a single CG model and by introducing repulsive forces between the CG copies. An application to chignolin folding in explicit solvent has demonstrated a significant improvement in sampling efficiency due to the extension. (C) 2014 Elsevier B.V. All rights reserved.

引用

页码：20 / 24

页数：5

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