Grand canonical ensemble Monte Carlo simulation of a lipid bilayer using extension biased rotations

Pál Jedlovszky, Mihaly Mezei

Research output: Contribution to journalArticle

48 Citations (Scopus)

Abstract

The cavity-biased grand-canonical ensemble method was applied to the simulation of a lipid bilayer using an enhanced Monte Carlo sampling technique. The enhancements include controlling the torsion and molecular rotation step size based on the lipid's conformation and controlling the order of torsion change attempts. It was found that the proposed sampling technique significantly enhances the rate of sampling of the lipid conformations while the grand-canonical ensemble implementation ensures that the water can both penetrate and escape pockets in the bilayer. The latter will be particularly important for simulating bilayers with embedded molecules.

Original languageEnglish
Pages (from-to)10770-10773
Number of pages4
JournalJournal of Chemical Physics
Volume111
Issue number24
DOIs
Publication statusPublished - Dec 22 1999

ASJC Scopus subject areas

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

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