Alcohol solubility in a lipid bilayer: Efficient grand-canonical simulation of an interfacially active molecule

Jocelyn M. Rodgers, Michael Webb, Berend Smit

Research output: Contribution to journalArticle

9 Scopus citations

Abstract

We derive a new density-biased Monte Carlo technique which preserves detailed balance and improves the convergence of grand-canonical simulations of a species with a strong preference for an interfacial region as compared to the bulk. This density-biasing technique is applied to the solubility of "alcohol" molecules in a mesoscopic model of the lipid bilayer, a system which has anesthetic implications but is poorly understood.

Original languageEnglish (US)
Article number064107
JournalJournal of Chemical Physics
Volume132
Issue number6
DOIs
StatePublished - 2010

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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