Computational techniques for efficient conformational sampling of proteins

被引：124
作者：
Liwo, Adam [1 ]
Czaplewski, Cezary [1 ]
Oldziej, Stanislaw [1 ,2 ]
Scheraga, Harold A. [1 ]
机构：
[1] Cornell Univ, Baker Lab Chem, Ithaca, NY 14853 USA
[2] Med Univ Gdansk, Univ Gdansk, Intercoll Fac Biotechnol, PL-80822 Gdansk, Poland
来源：
CURRENT OPINION IN STRUCTURAL BIOLOGY | 2008年 / 18卷 / 02期
关键词：
D O I：
10.1016/j.sbi.2007.12.001
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
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
收藏
页码：134 / 139
页数：6
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