Polarizable force fields based on physical models and quantum chemical calculations

Authors

Xingyong Wang, Nanjing UniversityFollow
Tianying Yan, Nankai University
Jing Ma, Nanjing University

RIS ID

108678

Publication Details

Wang, X., Yan, T. & Ma, J. (2015). Polarizable force fields based on physical models and quantum chemical calculations. International Journal of Quantum Chemistry, 115 (9), 545-549.

Abstract

Nonpolarizable force fields cannot guarantee the accurate calculation of optical dielectric constants. The parameterization of polarizable FFs is not trivial, but electrostatics approaches, like the FQ model, Drude model, and the ID model, as well as fragment-based low-scaling QM methods show great potential in the hands of the community of developers.This perspective gives a brief overview of recent developments of the polarizable force fields (FFs)-a kind of specific FF method that includes polarization effect into conventional molecular mechanics. The commonly adopted polarizable models, that is, the fluctuating charge model, Drude model, and the inducible dipole model are expatiated. Taking advantage of the recent development of computational techniques and fragment-based low-scaling quantum mechanics (QM) methods, QM-based polarizable FFs appeared and particularly aroused great interest in biological systems. Current applications and limitations of several models are discussed. Opportunities and challenges for future development are also addressed.