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A new force field for simulating phosphatidylcholine bilayers

โœ Scribed by David Poger; Wilfred F. Van Gunsteren; Alan E. Mark

Publisher
John Wiley and Sons
Year
2009
Tongue
English
Weight
593 KB
Volume
31
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

Abstract

A new force field for the simulation of dipalmitoylphosphatidylcholine (DPPC) in the liquidโ€crystalline, fluid phase at zero surface tension is presented. The structure of the bilayer with the area per lipid (0.629 nm^2^; experiment 0.629โ€“0.64 nm^2^), the volume per lipid (1.226 nm^3^; experiment 1.229โ€“1.232 nm^3^), and the ordering of the palmitoyl chains (order parameters) are all in very good agreement with experiment. Experimental electron density profiles are well reproduced in particular with regard to the penetration of water into the bilayer. The force field was further validated by simulating the spontaneous assembly of DPPC into a bilayer in water. Notably, the timescale on which membrane sealing was observed using this model appears closer to the timescales for membrane resealing suggested by electroporation experiments than previous simulations using existing models. ยฉ 2009 Wiley Periodicals, Inc. J Comput Chem, 2010

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