Molecular dynamics simulation of dipalmitoylphosphatidylcholine membrane with cholesterol sulfate.

Abstract:

:Using the molecular dynamics simulation technique, we studied the changes occurring in a dipalmitoylphosphatidylcholine (DPPC):cholesterol (CH) membrane at 50 mol% sterol when cholesterol is replaced with cholesterol sulfate (CS). Our simulations were performed at constant pressure and temperature on a nanosecond time scale. We found that 1) the area per DPPC:CS heterodimer is greater than the area of the DPPC:CH heterodimer; 2) CS increases ordering of DPPC acyl chains, but to a lesser extent than CH; 3) the number of hydrogen bonds between DPPC and water is decreased in a CS-containing membrane, but CS forms more water hydrogen bonds than CH; and 4) the membrane dipole potential reverses its sign for a DPPC-CS membrane compared to a DPPC-CH bilayer. We also studied the changes occurring in lipid headgroup conformations and determined the location of CS molecules in the membrane. Our results are in good agreement with the data available from experiments.

journal_name

Biophys J

journal_title

Biophysical journal

authors

Smondyrev AM,Berkowitz ML

doi

10.1016/S0006-3495(00)76719-1

subject

Has Abstract

pub_date

2000-04-01 00:00:00

pages

1672-80

issue

4

eissn

0006-3495

issn

1542-0086

pii

S0006-3495(00)76719-1

journal_volume

78

pub_type

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