Michael C. Pitman, Frank Suits, et al.
Journal of Chemical Physics
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. © 2005 American Institute of Physics.
Michael C. Pitman, Frank Suits, et al.
Journal of Chemical Physics
Matthias Reumann, Blake G. Fitch, et al.
Biomedizinische Technik
Blake G. Fitch, Aleksandr Rayshubskiy, et al.
PDSW - SC 2009
Alan Grossfield, Scott E. Feller, et al.
Proteins: Structure, Function and Genetics