Polarizable Force Fields:  History, Test Cases, and Prospects.

Research paper by Arieh A Warshel, Mitsunori M Kato, Andrei V AV Pisliakov

Indexed on: 01 Nov '07Published on: 01 Nov '07Published in: Journal of Chemical Theory and Computation


A consistent treatment of electrostatic energies is arguably the most important requirement for the realistic modeling of biological systems. An important part of electrostatic modeling is the ability to account for the polarizability of the simulated system. This can be done both macroscopically and microscopically, but the use of macroscopic models may lead to conceptual traps, which do not exist in the microscopic treatments. The present work describes the development of microscopic polarizable force fields starting with the introduction of these powerful tools and following some of the subsequent developments in the field. Special effort has been made to review a wide range of applications and emphasize cases when the use of polarizable force fields is important. Finally, a brief perspective is given on the future of this rapidly growing field.