Coarse-grained molecular simulations of large biomolecules

被引:173
作者
Takada, Shoji [1 ]
机构
[1] Kyoto Univ, Dept Biophys, Grad Sch Sci, Sakyo Ku, Kyoto 6068502, Japan
关键词
ELASTIC NETWORK MODELS; ENERGY LANDSCAPE; ADENYLATE KINASE; CONFORMATIONAL DYNAMICS; STRUCTURE PREDICTION; PROTEIN; TRANSITION; MECHANISMS; SYSTEMS; MOTOR;
D O I
10.1016/j.sbi.2012.01.010
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
Recently, we saw a dramatic increase in the number of researches that rely on coarse-grained (CG) simulations for large biomolecules. Here, first, we briefly describe recently developed and used CG models for proteins and nucleic acids. Balance between structure-based and physico-chemical terms is a key issue. We also discuss the multiscale algorithms used to derive CG parameters. Next, we comment on the dynamics used in CG simulations with an emphasis on the importance of hydrodynamic interactions. We then discuss the pros and cons of CG simulations. Finally, we overview recent exciting applications of CG simulations. Publicly available tools and software for CG simulations are also summarized.
引用
收藏
页码:130 / 137
页数:8
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