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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 te...
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A multiscale method is presented to bridge between the atomistic and mesoscopic membrane systems. The atomistic model in this case is the united atom dimyristoylphosphatidylcholine membrane system, al...

Molecular dynamics investigation of dynamical properties of phosphatidylethanolamine lipid bilayers

J. Chem. Phys. 122, 244715 (2005); doi:10.1063/1.1899153

Published 1 July 2005

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Michael C. Pitman and Frank Suits
IBM TJ Watson Research Center, Yorktown Heights, New York 10598

Klaus Gawrisch
Laboratory of Membrane Biochemistry and Biophysics, NIAAA, National Institutes of Health, Rockville, Maryland 20852

Scott E. Feller
Department of Chemistry, Wabash College, Crawfordsville, Indiana 47933
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 2H 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 2H T1 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±1×10–8  cm2/s) are comparable, though somewhat lower than, those determined by pulsed field gradient NMR methods. ©2005 American Institute of Physics
History: Received 22 December 2004; accepted 7 March 2005; published 1 July 2005
Permalink: http://link.aip.org/link/?JCPSA6/122/244715/1
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EDITORIALLY RELATED

  1. Molecular dynamics investigation of the structural properties of phosphatidylethanolamine lipid bilayers
    Frank Suits et al.
    J. Chem. Phys. 122, 244714 (2005)

KEYWORDS and PACS

Keywords
PACS
  • 87.16.Ac
    Theory and modeling of subcellular structure and processes; computer simulation
  • 87.14.Cc
    Lipids (biomolecules)
  • 87.16.Dg
    Biomembranes, bilayers, and vesicles
  • 87.15.Aa
    Theory and modeling in molecular biophysics; computer simulation
  • 87.15.He
    Biomolecular dynamics and conformational changes
  • 87.15.Vv
    Diffusion (molecular biophysics)
  • 87.15.By
    Structure and bonding of biomolecules
  • 87.10.+e
    General theory and mathematical aspects (biological/medical physics)
  • YEAR: 2005

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PUBLICATION DATA

ISSN:
0021-9606 (print)   1089-7690 (online)
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