Polarization effects in molecular mechanical force fields

Piotr Cieplak, François Yves Dupradeau, Yong Duan, Junmei Wang

Research output: Contribution to journalArticle

198 Scopus citations

Abstract

The focus here is on incorporating electronic polarization into classical molecular mechanical force fields used for macromolecular simulations. First, we briefly examine currently used molecular mechanical force fields and the current status of intermolecular forces as viewed by quantum mechanical approaches. Next, we demonstrate how some components of quantum mechanical energy are effectively incorporated into classical molecular mechanical force fields. Finally, we assess the modeling methods of one such energy component - polarization energy - and present an overview of polarizable force fields and their current applications. Incorporating polarization effects into current force fields paves the way to developing potentially more accurate, though more complex, parameterizations that can be used for more realistic molecular simulations.

Original languageEnglish (US)
Article number333102
JournalJournal of Physics Condensed Matter
Volume21
Issue number33
DOIs
Publication statusPublished - 2009

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ASJC Scopus subject areas

  • Condensed Matter Physics
  • Materials Science(all)

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