Polarizable Force Fields Based on Physical Models and Quantum Chemical Calculations

摘要

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. (c) 2014 Wiley Periodicals, Inc.