Polarizable empirical force field for alkanes based on the classical Drude oscillator model

Igor Vorobyov, Victor M. Anisimov, Alexander D. MacKerell

Research output: Contribution to journalArticle

166 Scopus citations

Abstract

Recent extensions of potential energy functions used in empirical force field calculations have involved the inclusion of electronic polarizability. To properly include this extension into a potential energy function it is necessary to systematically and rigorously optimize the associated parameters based on model compounds for which extensive experimental data are available. In the present work, optimization of parameters for alkanes in a polarizable empirical force field based on a classical Drude oscillator is presented. Emphasis is placed on the development of parameters for CH 3, CH 2, and CH moieties that are directly transferable to long chain alkanes, as required for lipids and other biomolecules. It is shown that a variety of quantum mechanical and experimental target data are reproduced by the polarizable model. Notable is the proper treatment of the dielectric constant of pure alkanes by the polarizable force field, a property essential for the accurate treatment of, for example, hydrophobic solvation in lipid bilayers. The present alkane force field will act as the basis for the aliphatic moieties in an extensive empirical force field for biomolecules that includes the explicit treatment of electronic polarizability.

Original languageEnglish (US)
Pages (from-to)18988-18999
Number of pages12
JournalJournal of Physical Chemistry B
Volume109
Issue number40
DOIs
StatePublished - Oct 13 2005
Externally publishedYes

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ASJC Scopus subject areas

  • Surfaces, Coatings and Films
  • Physical and Theoretical Chemistry
  • Materials Chemistry

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