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 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.
Department of Chemistry, University of North Carolina at Chapel Hill, 27599 USA.
A M
AM
Smondyrev
M L
ML
Berkowitz
D002244:Carbon / Q000737:chemistry; D002784:Cholesterol / Q000737:chemistry*; D003198:Computer Simulation; D004134:Dimyristoylphosphatidylcholine / Q000737:chemistry*; D004875:Ergosterol / Q000737:chemistry*; D006860:Hydrogen Bonding; D007810:Lanosterol / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D013997:Time Factors
D008051:Lipid Bilayers; D007810:Lanosterol; D002244:Carbon; D002784:Cholesterol; D004134:Dimyristoylphosphatidylcholine; D004875:Ergosterol