Polarizable water model for the coarse-grained MARTINI force field.

ABSTRACT: Coarse-grained (CG) simulations have become an essential tool to study a large variety of biomolecular processes, exploring temporal and spatial scales inaccessible to traditional models of atomistic resolution. One of the major simplifications of CG models is the representation of the solvent, which is either implicit or modeled explicitly as a van der Waals particle. The effect of polarization, and thus a proper screening of interactions depending on the local environment, is absent. Given the important role of water as a ubiquitous solvent in biological systems, its treatment is crucial to the properties derived from simulation studies. Here, we parameterize a polarizable coarse-grained water model to be used in combination with the CG MARTINI force field. Using a three-bead model to re

SUBMITTER: Yesylevskyy SO 

PROVIDER: S-EPMC2883601 | biostudies-literature | 2010 Jun

REPOSITORIES: biostudies-literature