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Lipid bilayers, NMR relaxation, and computer simulations.

Richard W Pastor1, Richard M Venable, Scott E Feller

  • 1Laboratory of Biophysics, Center for Biologics Evaluation and Research, FDA, 1401 Rockville Pike, Rockville, Maryland 20852-1448, USA.

Accounts of Chemical Research
|June 19, 2002
PubMed
Summary

Molecular dynamics simulations reveal that lipid bilayers exhibit fast internal motions, leading to cylindrical shapes and cone-like wobbling. These dynamics, not bilayer viscosity, govern lipid diffusion.

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Area of Science:

  • Biophysics
  • Computational Chemistry
  • Materials Science

Background:

  • Lipid bilayers are fundamental components of cell membranes.
  • Understanding lipid dynamics is crucial for membrane function.
  • Nuclear Magnetic Resonance (NMR) spectroscopy is a key tool for studying molecular motion.

Purpose of the Study:

  • To investigate the molecular dynamics of lipid bilayers using simulations.
  • To compare simulated (13)C NMR T(1) relaxation times with experimental data.
  • To elucidate the factors controlling lipid diffusion within bilayers.

Main Methods:

  • Brownian and molecular dynamics simulations were employed.
  • Frequency-dependent (13)C NMR T(1) relaxation times were calculated.
  • Simulated results were validated against experimental measurements.

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Main Results:

  • A consistent model of lipid bilayer dynamics emerged from simulations.
  • Lipids exhibit fast internal motions (100 ps), averaging to cylindrical shapes.
  • Lipids display nanosecond-scale wobbling within a cone-like potential.

Conclusions:

  • The interior of the lipid bilayer is highly fluid, resembling liquid alkanes.
  • Lateral lipid diffusion is primarily restricted by the bilayer/water interface, not internal viscosity.
  • Simulations provide a consistent model for understanding lipid dynamics and NMR relaxation.