Many-body polarization effects and the membrane dipole potential.

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TitleMany-body polarization effects and the membrane dipole potential.
Publication TypeJournal Article
Year of Publication2009
AuthorsHarder, E, Mackerell, AD, Roux, B
JournalJ Am Chem Soc
Volume131
Issue8
Pagination2760-1
Date Published2009 Mar 04
ISSN1520-5126
Keywords1,2-Dipalmitoylphosphatidylcholine, Membrane Lipids, Membrane Potentials, Membranes, Artificial, Models, Molecular, Molecular Dynamics Simulation, Static Electricity, Water
Abstract

Molecular dynamics simulations of a lipid monolayer at a water-air interface are used to investigate the dipole potential that arises at the water-lipid interface. One simulation explicitly accounts for many-body polarization effects by using a model based on classical Drude oscillators. The dipole potential of the Drude model monolayer is 0.35V in excellent agreement with experimental estimates that range between 0.3 and 0.4V, whereas, a simulation using a nonpolarizable model significantly overestimates the potential with a calculated value of 0.8V. Induced polarization effects in the nonpolar region of the monolayer are found to buffer the residual positive lipid potential that results from competing polarization effects at the polar water/monolayer interface. These results, indicate the utility of the inclusion of many-body polarization effects in empirical force field models of lipids.

DOI10.1021/ja806825g
Alternate JournalJ. Am. Chem. Soc.
PubMed ID19199514
PubMed Central IDPMC2880651
Grant ListR01 GM072558 / GM / NIGMS NIH HHS / United States
R01 GM072558-06 / GM / NIGMS NIH HHS / United States
GM072558 / GM / NIGMS NIH HHS / United States