General Charge Transfer Dipole Model for AMOEBA-Like Force Fields

Wei Wang; Dengjie Yan; Yao Cai; Dingguo Xu; Jianyi Ma; Qiantao Wang

doi:10.1021/acs.jctc.2c01084

General Charge Transfer Dipole Model for AMOEBA-Like Force Fields

J Chem Theory Comput. 2023 May 9;19(9):2518-2534. doi: 10.1021/acs.jctc.2c01084. Epub 2023 Apr 26.

Authors

Wei Wang¹, Dengjie Yan², Yao Cai³, Dingguo Xu³, Jianyi Ma¹, Qiantao Wang²

Affiliations

¹ Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China.
² Key Laboratory of Drug-Targeting and Drug Delivery System of the Education Ministry and Sichuan Province, Sichuan Engineering Laboratory for Plant-Sourced Drug and Sichuan Research Center for Drug Precision Industrial Technology, West China School of Pharmacy, Sichuan University, Chengdu 610041, China.
³ College of Chemistry, Sichuan University, Chengdu 610064, China.

PMID: 37125725
DOI: 10.1021/acs.jctc.2c01084

Abstract

The development of highly accurate force fields is always an importance aspect in molecular modeling. In this work, we introduce a general damping-based charge transfer dipole (D-CTD) model to describe the charge transfer energy and the corresponding charge flow for H, C, N, O, P, S, F, Cl, and Br elements in common bio-organic systems. Then, two effective schemes to evaluate the charge flow from the corresponding induced dipole moment between the interacting molecules were also proposed and discussed. The potential applicability of the D-CTD model in ion-containing systems was also demonstrated in a series of ion-water complexes including Li⁺, Na⁺, K⁺, Mg²⁺, Ca²⁺, Fe²⁺, Zn²⁺, Pt²⁺, F^-, Cl^-, Br^-, and I^- ions. In general, the D-CTD model demonstrated good accuracy and good transferability in both charge transfer energy and the corresponding charge flow for a wide range of model systems. By distinguishing the intermolecular charge redistribution (charge transfer) under the influence of an external electric field from the accompanying intramolecular charge redistribution (polarization), the D-CTD model is theoretically consistent with current induced dipole-based polarizable dipole models and hence can be easily implemented and parameterized. Along with our previous work in charge penetration-corrected electrostatics, a bottom-up approach constructed water model was also proposed and demonstrated. The structure-maker and structure-breaker roles of cations and anions were also correctly reproduced using Na⁺, K⁺, Cl^-, and I^- ions in the new water model, respectively. This work demonstrates a cost-effective approach to describe the charge transfer phenomena. The water and ion models also show the feasibility of a modulated development approach for future force fields.