Molecular dynamics simulation of a hydrated phospholipid bilayer.
A hydrated bilayer of the phospholipid 1,2-dimyristoyl-sn-glycero-3-phosphorylcholine (DMPC) has been studied in the course of a molecular dynamics simulation. Comparison of the simulation results with experiment indicates that generally the two agree well. Data are presented concerning all the major system regions, including the hydrocarbon chains, the glycerol region, the lipid headgroups and the hydrating water molecules. The simulations suggest that this model can be extended to the study of more complex systems of greater biochemical interest, such as membrane bound proteins.
Essex
J W
JW
Oxford Centre for Molecular Sciences, University of Oxford, U.K.
Hann
M M
MM
Richards
W G
WG
D003198:Computer Simulation; D004134:Dimyristoylphosphatidylcholine / Q000737:chemistry*; D005990:Glycerol / Q000737:chemistry; D006838:Hydrocarbons / Q000737:chemistry; D008051:Lipid Bilayers / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008956:Models, Chemical; D008968:Molecular Conformation; D015394:Molecular Structure; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
D006838:Hydrocarbons; D008051:Lipid Bilayers; D014867:Water; D005990:Glycerol; D004134:Dimyristoylphosphatidylcholine