Polarizable Force Fields: History, Test Cases, and Prospects

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• 作者：Arieh Warshel ; Mitsunori Kato ; Andrei V. Pisliakov
• 刊名：Journal of Chemical Theory and Computation
• 出版年：2007
• 出版时间：November 2007
• 年：2007
• 卷：3
• 期：6
• 页码：2034 - 2045
• 全文大小：238K
• 年卷期：v.3,no.6(November 2007)
• ISSN：1549-9626

文摘

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