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Modification of the CHARMM force field for DMPC lipid bilayer
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry, Physical Chemistry. (computational chemistry)
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry, Physical Chemistry.
Stockholm University, Faculty of Science, Department of Physical, Inorganic and Structural Chemistry, Physical Chemistry. (computational chemistry)
2008 (English)In: Journal of Computational Chemistry, ISSN 0192-8651, E-ISSN 1096-987X, Vol. 29, no 14, 2359-2369 p.Article in journal (Refereed) Published
Abstract [en]

The CHARMM force field for DMPC lipids was modified in order to improve agreement with experiment for a number of important properties of hydrated lipid bilayer. The modification consists in introduction of a scaling factor 0.83 for 1-4 electrostatic interactions (between atoms separated by three covalent bonds), which provides correct transgauche ratio in the alkane tails, and recalculation of the headgroup charges on the basis of HF/6-311(d,p) ab-initio computations. Both rigid TIP3P and flexible SPC water models were used with the new lipid model, showing similar results. The new model in a 75 ns simulation has shown a correct value of the area per lipid at zero surface tension, as well as good agreement with the experiment for the electron density, structure factor, and order parameters, including those in the headgroup part of lipids.

Place, publisher, year, edition, pages
2008. Vol. 29, no 14, 2359-2369 p.
Keyword [en]
molecular dynamics, lipid bilayers, force field, DMPC, hydration
National Category
Physical Chemistry
Research subject
Physical Chemistry
Identifiers
URN: urn:nbn:se:su:diva-28984DOI: 10.1002/jcc.20974ISI: 000259621900006OAI: oai:DiVA.org:su-28984DiVA: diva2:228407
Projects
Advanced computer simulation methods for theoretical description of molecular systems
Available from: 2009-07-30 Created: 2009-07-30 Last updated: 2017-12-13Bibliographically approved

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Högberg, Carl-JohanLyubartsev, Alexander
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