title: Molecular dynamics investigation of dynamical properties of phosphatidylethanolamine lipid bilayers.
abstract: We describe the dynamic behavior of a 1-stearoyl-2-oleoyl-phosphatidylethanolamine (SOPE) bilayer from a 20 ns molecular dynamics simulation. The dynamics of individual molecules are characterized in terms of (2)H spin-lattice relaxation rates, nuclear overhauser enhancement spectroscopy (NOESY) cross-relaxation rates, and lateral diffusion coefficients. Additionally, we describe the dynamics of hydrogen bonding through an analysis of hydrogen bond lifetimes and the time evolution of clusters of hydrogen bonded lipids. The simulated trajectory is shown to be consistent with experimental measures of internal, intermolecular, and diffusive motion. Consistent with our analysis of SOPE structure in the companion paper, we see hydrogen bonding dominating the dynamics of the interface region. Comparison of (2)H T(1) relaxation rates for chain methylene segments in phosphatidylcholine and phosphatidylethanolamine bilayers indicates that slower motion resulting from hydrogen bonding extends at least three carbons into the hydrophobic core. NOESY cross-relaxation rates compare well with experimental values, indicating the observed hydrogen bonding dynamics are realistic. Calculated lateral diffusion rates (4 +/ -1 x 10(-8) cm(2)s) are comparable, though somewhat lower than, those determined by pulsed field gradient NMR methods.
authors.affiliation: IBM TJ Watson Research Center, Yorktown Heights, New York 10598, USA.
authors.forename: Michael C
authors.initials: MC
authors.lastname: Pitman
authors.forename: Frank
authors.initials: F
authors.lastname: Suits
authors.forename: Klaus
authors.initials: K
authors.lastname: Gawrisch
authors.forename: Scott E
authors.initials: SE
authors.lastname: Feller
mesh_terms: D000465:Algorithms; D000588:Amines / Q000737:chemistry; D002244:Carbon / Q000737:chemistry; D003198:Computer Simulation; D004058:Diffusion; D006859:Hydrogen / Q000737:chemistry; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D008051:Lipid Bilayers / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008968:Molecular Conformation; D019906:Nuclear Magnetic Resonance, Biomolecular; D010713:Phosphatidylcholines / Q000737:chemistry; D010714:Phosphatidylethanolamines / Q000737:chemistry*; D013997:Time Factors
chemical_list: D000588:Amines; D008051:Lipid Bilayers; D010713:Phosphatidylcholines; D010714:Phosphatidylethanolamines; C483858:phosphatidylethanolamine; D002244:Carbon; D006859:Hydrogen