Effects of oxygenated sterol on phospholipid bilayer properties: a molecular dynamics simulation

The properties of dipalmitoylphosphatidylcholine (DPPC):6-ketocholestanol bilayer at 50 mol% sterol were studied using the molecular dynamics simulation technique. Our simulations were performed at constant pressure and temperature on a nanosecond time scale. Data from this simulation were compared...

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Bibliographic Details
Published in:Chemistry and physics of lipids 2001-07, Vol.112 (1), p.31-39
Main Authors: Smondyrev, Alexander M, Berkowitz, Max L
Format: Article
Language:English
Subjects:
1,2-Dipalmitoylphosphatidylcholine - chemistry
Cholesterol
Cholesterol - chemistry
Deuterium
Ketocholestanol
Ketocholesterols - chemistry
Kinetics
Lipid Bilayers - chemistry
Models, Biological
Models, Molecular
Molecular Conformation
Molecular dynamics
Molecular Structure
Oxygenated sterols
Phospholipid membranes
Static Electricity
X-ray diffraction
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Summary:The properties of dipalmitoylphosphatidylcholine (DPPC):6-ketocholestanol bilayer at 50 mol% sterol were studied using the molecular dynamics simulation technique. Our simulations were performed at constant pressure and temperature on a nanosecond time scale. Data from this simulation were compared to the results of our previous simulations on DPPC and DPPC-cholesterol bilayers. We conclude that the differences in the properties of membranes with cholesterol and ketocholestanol are due to the difference in 6-ketocholestanol and cholesterol location in the bilayer. The presence of the keto group in ketocholestanol moves the sterol towards the polar region closer to interface with water. We predict that similar mechanisms would govern the properties of membranes with other oxygenated sterols, such as for example 7-ketocholesterol. Results of our simulations are in a good agreement with the data available from the experiment.
ISSN:0009-3084
1873-2941
DOI:10.1016/S0009-3084(01)00160-8