Molecular dynamics investigation of the structural properties of phosphatidylethanolamine lipid bilayers

摘要

We report a 14 ns microcanonical (NVE) molecular dynamics simulation of a fully hydrated bilayer of l-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.