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

J. Chem. Phys. 111, 10770 (1999); doi:10.1063/1.480442

Issue Date: 22 December 1999

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Pál Jedlovszky and Mihaly Mezei
Department of Physiology and Biophysics, Mount Sinai School of Medicine, New York University, New York, New York 10029
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. ©1999 American Institute of Physics.
History: Received 18 June 1999; accepted 20 October 1999
Permalink: http://link.aip.org/link/?JCPSA6/111/10770/1
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KEYWORDS and PACS

Keywords
PACS
  • 87.14.Cc
    Biological and medical physics Biomolecules: types Lipids
  • 87.16.Dg
    Biological and medical physics Subcellular structure and processes Membranes, bilayers, and vesicles
  • 61.20.Ja
    Structure of solids and liquids; crystallography Structure of liquids Computer simulation of liquid structure
  • YEAR: 1999

PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
Publisher:
AIP is a member of CrossRef AIP

REFERENCES (24)
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