Premium
A new force field for simulating phosphatidylcholine bilayers
Author(s) -
Poger David,
Van Gunsteren Wilfred F.,
Mark Alan E.
Publication year - 2009
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.21396
Subject(s) - dipalmitoylphosphatidylcholine , bilayer , force field (fiction) , lipid bilayer , molecular dynamics , chemical physics , penetration (warfare) , surface tension , chemistry , membrane , materials science , analytical chemistry (journal) , phosphatidylcholine , thermodynamics , computational chemistry , chromatography , physics , phospholipid , biochemistry , quantum mechanics , operations research , engineering
A new force field for the simulation of dipalmitoylphosphatidylcholine (DPPC) in the liquid‐crystalline, fluid phase at zero surface tension is presented. The structure of the bilayer with the area per lipid (0.629 nm 2 ; experiment 0.629–0.64 nm 2 ), the volume per lipid (1.226 nm 3 ; experiment 1.229–1.232 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. © 2009 Wiley Periodicals, Inc. J Comput Chem, 2010