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

S Markutsya and MH Lamm, JOURNAL OF CHEMICAL PHYSICS, 141, 174107 (2014).

DOI: 10.1063/1.4898625

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.

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