Polarizable force fields: history, test cases, and prospects

Arieh Warshel, Mitsunori Kato, Andrei V. Pisliakov

    Research output: Contribution to journalArticle

    235 Citations (Scopus)

    Abstract

    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.
    Original languageEnglish
    Pages (from-to)2034–2045
    Number of pages12
    JournalJournal of Chemical Theory and Computation
    Volume3
    Issue number6
    DOIs
    Publication statusPublished - Nov 2007

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