Ontology highlight
ABSTRACT:
SUBMITTER: Liu C
PROVIDER: S-EPMC6615954 | biostudies-literature | 2019 Jul
REPOSITORIES: biostudies-literature
Liu Chengwen C Piquemal Jean-Philip JP Ren Pengyu P
Journal of chemical theory and computation 20190611 7
Classical potentials based on isotropic and additive atomic charges have been widely used to model molecules in computers for the past few decades. The crude approximations in the underlying physics are hindering both their accuracy and transferability across chemical and physical environments. Here we present a new classical potential, AMOEBA+, to capture essential intermolecular forces, including permanent electrostatics, repulsion, dispersion, many-body polarization, short-range charge penetr ...[more]