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Article
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
  • Sergiy Markutsya, The Ames Laboratory
  • Monica H. Lamm, Iowa State University
Document Type
Article
Publication Version
Published Version
Publication Date
1-1-2014
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
Citation Information
Sergiy Markutsya 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 Vol. 141 Iss. 174107 (2014)
Available at: http://works.bepress.com/monica_lamm/29/