Application of mean field boundary potentials in simulations of lipid vesicles

Risselada, H. Jelger, Mark, Alan E. and Marrink, Siewert J. (2008) Application of mean field boundary potentials in simulations of lipid vesicles. The Journal of Physical Chemistry B, 112 25: 7438-7447.


Author Risselada, H. Jelger
Mark, Alan E.
Marrink, Siewert J.
Title Application of mean field boundary potentials in simulations of lipid vesicles
Journal name The Journal of Physical Chemistry B   Check publisher's open access policy
ISSN 1520-6106
Publication date 2008-06-26
Sub-type Article (original research)
DOI 10.1021/jp0758519
Volume 112
Issue 25
Start page 7438
End page 7447
Total pages 10
Place of publication Washington , D.C.
Publisher American Chemical Society
Collection year 2009
Language eng
Subject C1
030402 Biomolecular Modelling and Design
030799 Theoretical and Computational Chemistry not elsewhere classified
970103 Expanding Knowledge in the Chemical Sciences
Abstract A method is presented to enhance the efficiency of simulations of lipid vesicles. The method increases computational speed by eliminating water molecules that either surround the vesicle or reside in the interior of the vesicle, without altering the properties of the water at the membrane interface. Specifically, mean field force approximation (MFFA) boundary potentials are used to replace both the internal and external excess bulk solvent. In addition to reducing the cost of simulating preformed vesicles, the molding effect of the boundary potentials also enhances the formation and equilibration of vesicles from random solutions of lipid in water. Vesicles with diameters in the range from 20 to 60 nm were obtained on a nanosecond time scale, without any noticeable effect of the boundary potentials on their structure.
Q-Index Code C1
Q-Index Status Confirmed Code
Additional Notes Publication Date (Web): May 30, 2008

Document type: Journal Article
Sub-type: Article (original research)
Collections: 2009 Higher Education Research Data Collection
School of Chemistry and Molecular Biosciences
 
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Created: Fri, 27 Mar 2009, 13:12:04 EST by Glenda Chown on behalf of School of Chemistry & Molecular Biosciences