作者
Adam Liwo, Cezary Czaplewski, Stanisław Ołdziej, Harold A Scheraga
发表日期
2008/4/1
来源
Current opinion in structural biology
卷号
18
期号
2
页码范围
134-139
出版商
Elsevier Current Trends
简介
In this review, we summarize the computational methods for sampling the conformational space of biomacromolecules. We discuss the methods applicable to find only lowest energy conformations (global minimization of the potential-energy function) and to generate canonical ensembles (canonical Monte Carlo method and canonical molecular dynamics method and their extensions). Special attention is devoted to the use of coarse-grained models that enable simulations to be enhanced by several orders of magnitude.
引用总数
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A Liwo, C Czaplewski, S Ołdziej, HA Scheraga - Current opinion in structural biology, 2008