Hybrid Atomistic and Coarse-Grained Model for Surfactants in Apolar Solvents.

ABSTRACT: Here, we develop and verify the performance of a hybrid molecular modeling approach that combines coarse-grained apolar solvent and atomistic solute or polar solvent description, for example, for description of reverse micellar systems. The coarse-grained solvent model is directly applicable to organic solvents encompassing alkane, alkene, and fatty acid ester functional groups and connects directly to both standard united-atom GROMOS 53A6 and all-atom CHARMM27 force fields, as well as the atomistic detail water models compatible with these force fields. The different levels of description are coupled via explicit, unscaled electrostatics, and scaled mixing rules for dispersive interactions. The hybrid model is in near-quantitative agreement with fully atomistic simulations when combined w

SUBMITTER: Vierros S 

PROVIDER: S-EPMC6761742 | biostudies-literature | 2019 Sep

REPOSITORIES: biostudies-literature