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

Abstract:

: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.

journal_name

Chem Phys Lipids

authors

Smondyrev AM,Berkowitz ML

doi

10.1016/s0009-3084(01)00160-8

subject

Has Abstract

pub_date

2001-07-01 00:00:00

pages

31-9

issue

1

eissn

0009-3084

issn

1873-2941

pii

S0009-3084(01)00160-8

journal_volume

112

pub_type

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