Journal
CHEMISTRY AND PHYSICS OF LIPIDS
Volume 112, Issue 1, Pages 31-39Publisher
ELSEVIER IRELAND LTD
DOI: 10.1016/S0009-3084(01)00160-8
Keywords
phospholipid membranes; cholesterol; oxygenated sterols; ketocholestanol; X-ray diffraction; molecular dynamics
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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. (C) 2001 Elsevier Science Ireland Ltd. All rights reserved.
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