: A Program for Electrostatic Parameterizations of Additive and Induced Dipole Polarizable Force Fields

Overview

Journal J Chem Theory Comput

Publisher American Chemical Society

Specialties Biochemistry
Chemistry

Date 2022 May 10

PMID 35537209

Authors

Shiji Zhao

Haixin Wei

Piotr Cieplak

Yong Duan

Ray Luo

Affiliations

Soon will be listed here.

Abstract

Molecular modeling at the atomic level has been applied in a wide range of biological systems. The widely adopted additive force fields typically use fixed atom-centered partial charges to model electrostatic interactions. However, the additive force fields cannot accurately model polarization effects, leading to unrealistic simulations in polarization-sensitive processes. Numerous efforts have been invested in developing induced dipole-based polarizable force fields. Whether additive atomic charge models or polarizable induced dipole models are used, proper parameterization of the electrostatic term plays a key role in the force field developments. In this work, we present a Python program called for performing atomic multipole parameterizations by reproducing electrostatic potential (ESP) around molecules. provides parameterization schemes for several electrostatic models, including the RESP model with atomic charges for the additive force fields and the RESP-ind and RESP-perm models with additional induced and permanent dipole moments for the polarizable force fields. is a flexible and user-friendly program that can accommodate various needs during force field parameterizations for molecular modeling of any organic molecules.

Citing Articles

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