Premium
Polarizable force fields based on physical models and quantum chemical calculations
Author(s) -
Wang Xingyong,
Yan Tianying,
Ma Jing
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24829
Subject(s) - polarizability , dipole , scaling , force field (fiction) , quantum , physics , drude model , formalism (music) , perspective (graphical) , polarization (electrochemistry) , statistical physics , classical mechanics , quantum mechanics , chemistry , computer science , molecule , mathematics , art , musical , geometry , artificial intelligence , visual arts
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. © 2014 Wiley Periodicals, Inc.