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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 30, Number 9
BKCSDE 30(9)
September 20, 2009 

Effects of Halothane on Dimyristoylphosphatidylcholine Lipid Bilayer Structure: A Molecular Dynamics Simulation Study
Kwang Jin Oh*, Michael L Klein
Molecular dynamics simulation, Lipid bilayer, Anesthesia
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.
2087 - 2092
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