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Ceramide-lipid interactions studied by MD simulations and solid-state NMR.

Bercem Dutagaci1, Johanna Becker-Baldus1, José D Faraldo-Gómez2

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C16-ceramide (C16) orders dimyristoylphosphatidylcholine (DMPC) lipid bilayers by altering membrane structure and dynamics. Solid-state NMR and molecular dynamics simulations confirm C16

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Area of Science:

  • Biophysics
  • Membrane biophysics
  • Lipid bilayer dynamics

Background:

  • Ceramides modulate cellular processes via their impact on biological membrane structure and dynamics.
  • Understanding ceramide-lipid interactions is crucial for elucidating membrane function.

Purpose of the Study:

  • To investigate the influence of C16-ceramide (C16) on the biophysical properties of dimyristoylphosphatidylcholine (DMPC) lipid bilayers.
  • To determine the structural and dynamic effects of C16 incorporation into DMPC bilayers.

Main Methods:

  • Atomistic molecular dynamics (MD) simulations of pure DMPC and 20% DMPC-C16 mixtures.
  • Multi-nuclear solid-state Nuclear Magnetic Resonance (NMR) spectroscopy.
  • Analysis of structural properties including area per lipid, order parameters, and density profiles.

Main Results:

  • MD simulations and NMR measurements revealed that C16 has an ordering effect on DMPC bilayers.
  • Calculated structural properties showed alterations in area per lipid, order parameters, and mass density profiles.
  • NMR experiments confirmed direct contact between ceramide and lipids and validated simulation predictions regarding order parameters.

Conclusions:

  • C16 incorporation into DMPC bilayers leads to an ordering effect, influencing membrane structure and dynamics.
  • Specific hydrogen bonds form between DMPC and C16 molecules, contributing to the observed structural changes.
  • The study provides experimental and computational evidence for ceramide-lipid interactions within model membranes.