Molecular Dynamics Simulation of Dipalmitoylphosphatidylcholine Membrane with Cholesterol Sulfate

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 o...

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Bibliographic Details
Published in:Biophysical journal 2000-04, Vol.78 (4), p.1672-1680
Main Authors: Smondyrev, Alexander M., Berkowitz, Max L.
Format: Article
Language:English
Subjects:
1,2-Dipalmitoylphosphatidylcholine - chemistry
Biophysical Phenomena
Biophysics
Cholesterol
Cholesterol - chemistry
Cholesterol Esters - chemistry
Dimerization
Hydrogen Bonding
Lipid Bilayers - chemistry
Membranes
Models, Molecular
Molecular biology
Molecular Conformation
Thermodynamics
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Summary: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.
ISSN:0006-3495
1542-0086
DOI:10.1016/S0006-3495(00)76719-1