Virtual-move parallel tempering

被引：54

作者：

Coluzza, I ^{[1
]}

Frenkel, D ^{[1
]}

机构：

[1] FOM, Inst Atom & Mol Phys, NL-1098 SJ Amsterdam, Netherlands

来源：

CHEMPHYSCHEM | 2005年 / 6卷 / 09期

关键词：

computational chemistry; free-energy calculations; molecular modeling; protein folding;

D O I：

10.1002/cphc.200400629

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：

(Figure Presented) Efficient sampling: Free-energy landscapes for the refolding of a model protein are computed with the conventional adaptive parallel-tempering (APT) scheme and the virtual-move parallel-tempering (VMPT) algorithm (a and b, respectively, in the picture). There is a striking difference in the sampling efficiency of the two methods. VMPT generates a fairly complete free-energy landscape, whereas APT only generates fragments. © 2005 Wiley-VCH Verlag GmbH & Co. KGaA.

引用

页码：1779 / 1783

页数：5

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