Emerging methods for multiscale simulation of biomolecular systems

Jhih-Wei Chu, G. S. Ayton, S. Izvekov, G. A. Voth*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

50 Scopus citations


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.

Original languageEnglish
Pages (from-to)167-175
Number of pages9
JournalMolecular Physics
Issue number2-3
StatePublished - Jan 2007

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