Molecular Dynamics Simulation of the Structure of Dimyristoylphosphatidylcholine Bilayers with Cholesterol, Ergosterol, and Lanosterol

Five molecular dynamics computer simulations were performed on different phospholipid:sterol membrane systems in order to study the influence of sterol structure on membrane properties. Three of these simulated bilayer systems were composed of a 1:8 sterol:phospholipid ratio, each of which employed...

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Bibliographic Details
Published in:Biophysical journal 2001-04, Vol.80 (4), p.1649-1658
Main Authors: Smondyrev, Alexander M., Berkowitz, Max L.
Format: Article
Language:English
Subjects:
Carbon - chemistry
Cholesterol
Cholesterol - chemistry
Computer based modeling
Computer Simulation
Dimyristoylphosphatidylcholine - chemistry
Ergosterol - chemistry
Hydrogen Bonding
Lanosterol - chemistry
Lipid Bilayers - chemistry
Magnetic Resonance Spectroscopy
Membranes
Molecules
Thermodynamics
Time Factors
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Summary:Five molecular dynamics computer simulations were performed on different phospholipid:sterol membrane systems in order to study the influence of sterol structure on membrane properties. Three of these simulated bilayer systems were composed of a 1:8 sterol:phospholipid ratio, each of which employed one of the sterol molecules: cholesterol, ergosterol, and lanosterol. The two other simulations were of a bilayer with a 1:1 sterol:phospholipid ratio. These simulations employed cholesterol and lanosterol, respectively, as their sterol components. The observed differences in simulations with cholesterol and lanosterol may have their implication on the form of the phospholipid/sterol phase diagram.
ISSN:0006-3495
1542-0086
DOI:10.1016/S0006-3495(01)76137-1