Efficient Monte Carlo methods for cyclic peptides

被引：55

作者：

Wu, MG ^{[1
]}

Deem, MW ^{[1
]}

机构：

[1] Univ Calif Los Angeles, Dept Chem Engn, Los Angeles, CA 90095 USA

来源：

MOLECULAR PHYSICS | 1999年 / 97卷 / 04期

基金：

美国国家科学基金会;

关键词：

D O I：

10.1080/00268979909482855

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：

We present a new, biased Monte Carlo scheme for simulating complex, cyclic peptides. Backbone atoms are equilibrated with a biased rebridging scheme, and side-chain atoms are equilibrated with a look-ahead configurational bias Monte Carlo. Parallel tempering is shown to be an important ingredient in the construction of an efficient approach.

引用

页码：559 / 580

页数：22

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