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http://dx.doi.org/10.5012/bkcs.2009.30.9.2087

Effects of Halothane on Dimyristoylphosphatidylcholine Lipid Bilayer Structure: A Molecular Dynamics Simulation Study  

Oh, Kwang-Jin (Supercomputing Center, Korea Institute of Science and Technology Information)
Klein, Michael L. (Center for Molecular Modeling and Department of Chemistry, University of Pennsylvania)
Publication Information
Bulletin of the Korean Chemical Society / v.30, no.9, 2009 , pp. 2087-2092 More about this Journal
Abstract
We performed molecular dynamics simulations on dimyristoylphosphatidylcholine lipid bilayer with 50 mol% halothane. The structural properties, electron density profile, segmental order parameter of acyl chains, headgroup orientation distribution, water dipole orientation distribution, have been examined. Overall the effects of the halothane molecules on structural properties of DMPC lipid bilayer were found to be small. The electron density profiles, the segmental order parameter, the headgroup orientation, the water dipole orientation were not affected significantly by the halothane molecules. Pressure tensor calculations shows that the lateral pressure increases at the hydrocarbon tail region and the headgroup region, and decreases at the water-headgroup interfacial region.
Keywords
Molecular dynamics simulation; Lipid bilayer; Anesthesia;
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