作者
William George Noid, Jhih-Wei Chu, Gary S Ayton, Vinod Krishna, Sergei Izvekov, Gregory A Voth, Avisek Das, Hans C Andersen
发表日期
2008/6/28
期刊
The Journal of chemical physics
卷号
128
期号
24
出版商
AIP Publishing
简介
Coarse-grained (CG) models provide a computationally efficient method for rapidly investigating the long time-and length-scale processes that play a critical role in many important biological and soft matter processes. Recently, Izvekov and Voth introduced a new multiscale coarse-graining (MS-CG) method [J. Phys. Chem. B 109, 2469 (2005); J. Chem. Phys. 123, 134105 (2005)] for determining the effective interactions between CG sites using information from simulations of atomically detailed models. The present work develops a formal statistical mechanical framework for the MS-CG method and demonstrates that the variational principle underlying the method may, in principle, be employed to determine the many-body potential of mean force (PMF) that governs the equilibrium distribution of positions of the CG sites for the MS-CG models. A CG model that employs such a PMF as a “potential energy function” will …
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