Ontology highlight
ABSTRACT:
SUBMITTER: Liu C
PROVIDER: S-EPMC7384396 | biostudies-literature | 2020 Jan
REPOSITORIES: biostudies-literature
Liu Chengwen C Piquemal Jean-Philip JP Ren Pengyu P
The journal of physical chemistry letters 20191230 2
Molecular dynamics (MD) simulations employing classical force fields (FFs) have been widely used to model molecular systems. The important ingredient of the current FFs, atomic charge, remains fixed during MD simulations despite the atomic environment or local geometry changes. This approximation hinders the transferability of the potential being used in multiple phases. Here we implement a geometry-dependent charge flux (GDCF) model into the multipole-based AMOEBA+ polarizable potential. The CF ...[more]