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Mixing properties of sphingomyelin ceramide bilayers: a simulation study.

Rainer Metcalf1, Sagar A Pandit

  • 1Department of Physics, University of South Florida, Tampa, Florida 33620, United States.

The Journal of Physical Chemistry. B
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Molecular dynamics simulations reveal how ceramide (Cer) affects sphingomyelin (SM) bilayers. Increasing ceramide concentrations induce structural changes, altering membrane phases and headgroup conformations, crucial for understanding lipid biophysics.

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Area of Science:

  • Biophysics
  • Lipid Bilayer Dynamics
  • Molecular Modeling

Background:

  • Ceramide (Cer) is a fundamental glycosphingolipid involved in critical cellular processes.
  • Sphingomyelin (SM) is a vital lipid in nerve cell myelin sheaths.
  • Enzymatic conversion of SM to Cer can alter membrane properties.

Purpose of the Study:

  • To investigate the biophysical and thermodynamic properties of sphingomyelin-ceramide mixtures.
  • To understand structural changes in lipid bilayers with varying ceramide concentrations.
  • To correlate simulation results with experimental observations.

Main Methods:

  • NPT molecular dynamics simulations of hydrated 16:0 sphingomyelin bilayers with increasing 16:0 ceramide concentrations.
  • Simulations conducted at temperatures 323, 332, 340, and 358 K.
  • Analysis of electron densities, hydrogen bonding, NMR order parameters, partial molecular volume, and partial molecular area.

Main Results:

  • Identified structural changes indicative of liquid ordered and liquid disordered phases.
  • Observed alterations in intra- and intermolecular hydrogen bonds between SM and Cer molecules.
  • Conformational changes in the SM headgroup above 50% Cer concentration, resembling the lipid cholesterol umbrella model.

Conclusions:

  • Ceramide significantly influences sphingomyelin bilayer structure and phase behavior.
  • Hydrogen bonding dynamics are key to the observed structural transitions.
  • Simulation findings align with differential scanning calorimetry (DSC) experiments up to 50% ceramide concentration.