Atomic Polarizabilities for Interactive Dipole Induction Models.

ABSTRACT: Thole-style mutual induction models for molecular polarization have been adopted by several popular polarizable force fields (FFs) for their simplicity and transferability. The atomic polarizability parameters of these models are typically derived by fitting to ab initio or/and experimental molecular polarizabilities. In this work, we improve upon Thole polarizability parameters by employing both high-level quantum mechanics molecular polarizabilities and electrostatic potential (ESP) responses on three-dimensional grids. Our results indicate that the two approaches to derive atomic polarizability parameters are both effective, while the ESP approaches can also capture the polarization for the atoms with lone pair electrons. The resulting polarizability parameters have been validate

SUBMITTER: Litman JM 

PROVIDER: S-EPMC8791008 | biostudies-literature | 2022 Jan

REPOSITORIES: biostudies-literature