Optimization of hydrocarbon chain interaction parameters: Application to the simulation of fluid phase lipid bilayers

S. W. Chiu, M. M. Clark, Eric Jakobsson, Shankar Subramaniam, H. Larry Scott

Research output: Contribution to journalArticle

Abstract

We have carried out molecular dynamics simulations of n-hexane, n-decane, n-pentadecane, and 5-decene in order to find an optimal set of parameters for nonbonded interactions between atoms on different molecules. This optimization is necessary because previous parameter sets optimized by fitting to a single n-alkane do not work well when applied to the simulation of a liquid alkane with a chain length different from the fitted value. For the simulation of fluid phase lipid bilayers in which the hydrocarbon environment is different at different depths in the bilayer interior, it is essential to have a robust parameter set for reliable simulations. We have found such a set, and in this paper we describe the optimization procedure and give the results.

Original languageEnglish (US)
Pages (from-to)6323-6327
Number of pages5
JournalJournal of Physical Chemistry B
Volume103
Issue number30
StatePublished - Jul 29 1999

ASJC Scopus subject areas

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

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