A new force field for simulating phosphatidylcholine bilayers

Poger, David, van Gunsteren, Wilfred F. and Mark, Alan E. (2010) A new force field for simulating phosphatidylcholine bilayers. Journal of Computational Chemistry, 31 6: 1117-1125.


Author Poger, David
van Gunsteren, Wilfred F.
Mark, Alan E.
Title A new force field for simulating phosphatidylcholine bilayers
Journal name Journal of Computational Chemistry   Check publisher's open access policy
ISSN 1096-987X
0192-8651
Publication date 2010-04-30
Year available 2009
Sub-type Article (original research)
DOI 10.1002/jcc.21396
Volume 31
Issue 6
Start page 1117
End page 1125
Total pages 9
Editor Charles L Brooks
Gernot Frenking
Shigeyoshi Sakaki
Place of publication Hoboken, United States
Publisher John Wiley & Sons
Collection year 2011
Language eng
Subject C1
970103 Expanding Knowledge in the Chemical Sciences
970106 Expanding Knowledge in the Biological Sciences
0307 Theoretical and Computational Chemistry
030402 Biomolecular Modelling and Design
060112 Structural Biology (incl. Macromolecular Modelling)
Formatted abstract 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 nm2; experiment 0.629-0.64 nm2), the volume per lipid (1.226 nm3; experiment 1.229-1.232 nm3), 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
Keyword GROMOS 53A6
Chiu Charges
Lipid Bilayers
Fluid Phase
Nonbonded Interactions
Q-Index Code C1
Q-Index Status Confirmed Code
Institutional Status UQ
Additional Notes Available online: 13 OCT 2009

Document type: Journal Article
Sub-type: Article (original research)
Collections: 2010 Higher Education Research Data Collection
School of Chemistry and Molecular Biosciences
 
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Created: Wed, 17 Feb 2010, 14:36:52 EST by Jennifer Falknau on behalf of School of Chemistry & Molecular Biosciences