Ontology highlight
ABSTRACT:
SUBMITTER: Xiao L
PROVIDER: S-EPMC4231827 | biostudies-literature | 2014 Nov
REPOSITORIES: biostudies-literature
Chemical physics letters 20141101
A multi-scale framework is proposed for more realistic molecular dynamics simulations in continuum solvent models by coupling a molecular mechanics treatment of solute with a fluid mechanics treatment of solvent. This article reports our initial efforts to formulate the physical concepts necessary for coupling the two mechanics and develop a 3D numerical algorithm to simulate the solvent fluid via the Navier-Stokes equation. The numerical algorithm was validated with multiple test cases. The val ...[more]