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A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions

TitleA coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions
Publication TypeJournal Article
Year of Publication2014
AuthorsMarkutsya, S, Lamm, MH
JournalJournal of Chemical Physics
Volume141
Pagination174107
Date Published11
Type of ArticleArticle
ISBN Number0021-9606
Accession NumberWOS:000344782200010
Keywordsalgorithm, brownian dynamics, crystalline, extension, force-field, interaction potentials, motion, receptor, scale, water models
Abstract

We report on a new approach for deriving coarse-grained intermolecular forces that retains the frictional contribution that is often discarded by conventional coarse-graining methods. The approach is tested for water and an aqueous glucose solution, and the results from the new implementation for coarse-grained molecular dynamics simulation show remarkable agreement with the dynamics obtained from reference all-atom simulations. The agreement between the structural properties observed in the coarse-grained and all-atom simulations is also preserved. We discuss how this approach may be applied broadly to any existing coarse-graining method where the coarse-grained models are rigorously derived from all-atom reference systems. (C) 2014 AIP Publishing LLC.

DOI10.1063/1.4898625
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