Transferability of the Electrostatic Parameters of the Polarizable Gaussian Multipole Model.

ABSTRACT: Accuracy and transferability are the two highly desirable properties of molecular mechanical force fields. Compared with the extensively used point-charge additive force fields that apply fixed atom-centered point partial charges to model electrostatic interactions, polarizable force fields are thought to have the advantage of modeling the atomic polarization effects. Previous works have demonstrated the accuracy of the recently developed polarizable Gaussian multipole (pGM) models. In this work, we assessed the transferability of the electrostatic parameters of the pGM models with (pGM-perm) and without (pGM-ind) atomic permanent dipoles in terms of reproducing the electrostatic potentials surrounding molecules/oligomers absent from electrostatic parameterizations. Encouragingly, both the

SUBMITTER: Zhao S 

PROVIDER: S-EPMC10152989 | biostudies-literature | 2023 Feb

REPOSITORIES: biostudies-literature