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 Jjournal_title
Biophysical journalauthors
Smondyrev AM,Berkowitz MLdoi
10.1016/S0006-3495(00)76719-1subject
Has Abstractpub_date
2000-04-01 00:00:00pages
1672-80issue
4eissn
0006-3495issn
1542-0086pii
S0006-3495(00)76719-1journal_volume
78pub_type
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