Emerging methods for multiscale simulation of biomolecular systems

被引：46

作者：

Chu, J. -W. ^{[1
]}

Ayton, G. S. ^{[1
]}

Izvekov, S. ^{[1
]}

Voth, G. A. ^{[1
]}

机构：

[1] Univ Utah, Salt Lake City, UT 84112 USA

来源：

MOLECULAR PHYSICS | 2007年 / 105卷 / 2-3期

关键词：

D O I：

10.1080/00268970701256696

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：

Three multiscale computational methodologies for biomolecular systems are described: the force-matching method for developing coarse-grained models directly from atomistic simulations; the quasi-particle approach of simulating field theory representations at the mesoscopic scale; and the multiscale-coupling method for direct information transfer between mesoscopic and atomistic scales on the fly. The statistical mechanical background for each of the methods is described in a comprehensive manner in order to highlight their theoretical foundations. Examples of various applications of these methods to model different biophysical processes are given. Combining with atomistic-level MD simulations, these three methods compose a powerful tool for bridging and spanning the multiple spatial and temporal domains that are present in many biological assemblies. Future directions of the methodology developments are also discussed.

引用

页码：167 / 175

页数：9

共 60 条

[1] Molecular dynamics: Survey of methods for simulating the activity of proteins [J].