Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
111 (1999), S. 10770-10773
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.480442
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