Campus Units

Chemical and Biological Engineering, Ames Laboratory

Document Type

Article

Publication Version

Published Version

Publication Date

2014

Journal or Book Title

The Journal of Chemical Physics

Volume

141

Issue

174107

DOI

10.1063/1.4898625

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.

Comments

This article is published as Markutsya, Sergiy, and Monica H. Lamm. "A coarse-graining approach for molecular simulation that retains the dynamics of the all-atom reference system by implementing hydrodynamic interactions." The Journal of chemical physics 141, no. 17 (2014): 174107. doi:10.1063/1.4898625. Posted with permission.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

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