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Emerging methods for multiscale simulation of biomolecular systems 

Authors: J.-W. Chu a;  G. S. Ayton a;  S. Izvekov a; G. A. Voth a
Affiliation:   a University of Utah, Salt Lake City, Utah, USA
DOI: 10.1080/00268970701256696
Publication Frequency: 24 issues per year
Published in: journal Molecular Physics, Volume 105, Issue 2 & 3 January 2007 , pages 167 - 175
Formats available: HTML (English) : PDF (English)
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Abstract

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.
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