Molecular dynamics investigation of the structural properties of phosphatidylethanolamine lipid bilayers.
We report a 14 ns microcanonical (NVE) molecular dynamics simulation of a fully hydrated bilayer of 1-stearoyl-2-oleoyl-phosphatidyethanolamine. This study describes the structure of the bilayer in terms of NMR order parameters and radial distribution functions, and compares them to experimental results and simulations of other lipids. A focus of this work is the characterization of the lipid-water interface, particularly the hydrogen bonding network of the phosphatidylethanolamine (PE) headgroups. We find that hydrogen bonding between the primary amine and phosphate groups has a pronounced effect on the structure of PE relative to phosphatidylcholine, and is evident in, for example, the P-N radial distribution functions.
Suits
Frank
F
IBM TJ Watson Research Center, Yorktown Heights, New York 10598, USA.
Pitman
Michael C
MC
Feller
Scott E
SE
D000588:Amines / Q000737:chemistry; D002244:Carbon / Q000737:chemistry; D003198:Computer Simulation; D006860:Hydrogen Bonding; D008051:Lipid Bilayers / Q000737:chemistry*; D008968:Molecular Conformation; D009584:Nitrogen / Q000737:chemistry; D010710:Phosphates / Q000737:chemistry; D010713:Phosphatidylcholines / Q000737:chemistry; D010714:Phosphatidylethanolamines / Q000737:chemistry*
D000588:Amines; D008051:Lipid Bilayers; D010710:Phosphates; D010713:Phosphatidylcholines; D010714:Phosphatidylethanolamines; C483858:phosphatidylethanolamine; D002244:Carbon; D009584:Nitrogen