Systematic Coarse-Grained Lipid Force Fields with Semiexplicit Solvation via Virtual Sites.

ABSTRACT: Despite the central role of lipids in many biophysical functions, the molecular mechanisms that dictate macroscopic lipid behavior remain elusive to both experimental and computational approaches. As such, there has been much interest in the development of low-resolution, implicit-solvent coarse-grained (CG) models to dynamically simulate biologically relevant spatiotemporal scales with molecular fidelity. However, in the absence of solvent, a key challenge for CG models is to faithfully emulate solvent-mediated forces, which include both hydrophilic and hydrophobic interactions that drive lipid aggregation and self-assembly. In this work, we provide a new methodological framework to incorporate semiexplicit solvent effects through the use of virtual CG particles, which represent structura

SUBMITTER: Pak AJ 

PROVIDER: S-EPMC6416712 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature