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

Sergiy Markutsya, Monica H. Lamm

Research output: Contribution to journalArticlepeer-review

19 Scopus citations

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.

Original languageEnglish
Article number174107
JournalJournal of Chemical Physics
Volume141
Issue number17
DOIs
StatePublished - Nov 7 2014

Bibliographical note

Publisher Copyright:
© 2014 AIP Publishing LLC.

ASJC Scopus subject areas

  • Physics and Astronomy (all)
  • Physical and Theoretical Chemistry

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