Development of polarizable models for molecular mechanical calculations I: parameterization of atomic polarizability.

ABSTRACT: In this work, four types of polarizable models have been developed for calculating interactions between atomic charges and induced point dipoles. These include the Applequist, Thole linear, Thole exponential model, and the Thole Tinker-like. The polarizability models have been optimized to reproduce the experimental static molecular polarizabilities obtained from the molecular refraction measurements on a set of 420 molecules reported by Bosque and Sales. We grouped the models into five sets depending on the interaction types, that is, whether the interactions of two atoms that form the bond, bond angle, and dihedral angle are turned off or scaled down. When 1-2 (bonded) and 1-3 (separated by two bonds) interactions are turned off, 1-4 (separated by three bonds) interactions are scaled dow

SUBMITTER: Wang J 

PROVIDER: S-EPMC3082581 | biostudies-literature | 2011 Mar

REPOSITORIES: biostudies-literature