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Polarizable Force Fields for Proteins

  • Oleg KhoruzhiiEmail author
  • Oleg Butin
  • Alexey Illarionov
  • Igor Leontyev
  • Mikhail Olevanov
  • Vladimir Ozrin
  • Leonid Pereyaslavets
  • Boris Fain
Chapter

Abstract

Inclusion of polarizability into molecular Force Fields (FF) is a natural step in increasing the accuracy and transferability of molecular models. However, after over 15 years of active development, these goals have not been attained. We suggest that simply including polarization is not enough, and that the polarization model should be more physically realistic than the current implementations. As specific examples we review several theoretical aspects of inclusion of electronic polarization into an atomic FF, with an emphasis for the need of careful treatment of the polarization catastrophe. Finally, we describe and review a few more mature examples of polarizable FFs.

Keywords

Force Fields External Electric Field Molecular Electrostatic Potential Atomic Polarizability Molecular Polarizability 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer International Publishing Switzerland 2014

Authors and Affiliations

  • Oleg Khoruzhii
    • 1
    Email author
  • Oleg Butin
    • 1
  • Alexey Illarionov
    • 1
  • Igor Leontyev
    • 1
  • Mikhail Olevanov
    • 1
  • Vladimir Ozrin
    • 1
  • Leonid Pereyaslavets
    • 1
  • Boris Fain
    • 1
  1. 1.InterX IncBerkeleyUSA

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