Modeling glycolipids: take one.
Molecular dynamics simulations of glycolipid bilayers consisting of 1,2-di-O-palmitoyl-3-O-beta-D-glucosyl-sn-glycerol were performed using five different force field parameterizations. Comparing the results with experimental data revealed that only the all-atom model correctly reproduces both the phase behavior and the surface area per lipid. Only one of the united atom models studied reproduces the correct phase behavior.
Rog
Tomasz
T
Biophysics and Statistical Mechanics group, Laboratory of Computational Engineering, Helsinki University of Technology, Finland. tomekr@mol.uj.edu.pl
Vattulainen
Ilpo
I
Karttunen
Mikko
M
D003198:Computer Simulation; D006017:Glycolipids / Q000737:chemistry*; D008051:Lipid Bilayers / Q000737:chemistry*; D008958:Models, Molecular
D006017:Glycolipids; D008051:Lipid Bilayers