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.