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Cholesterol in model membranes. A molecular dynamics simulation.

O Edholm1, A M Nyberg

  • 1Department of Theoretical Physics, Royal Institute of Technology, Stockholm, Sweden.

Biophysical Journal
|October 1, 1992
PubMed
Summary
This summary is machine-generated.

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Cholesterol molecules in model membranes induce local ordering of lipid hydrocarbon chains, affecting membrane properties up to 1.25 nm. Lateral compression aligns simulations with experimental data, revealing cholesterol

Area of Science:

  • Biophysics
  • Computational Chemistry
  • Membrane Biophysics

Background:

  • Cholesterol is a vital component of animal cell membranes.
  • Its precise influence on lipid bilayer structure and dynamics remains an active area of research.
  • Understanding cholesterol's effects is crucial for comprehending membrane function.

Purpose of the Study:

  • To investigate the perturbing influence of cholesterol on model lipid bilayers using molecular dynamics simulations.
  • To quantify the local ordering effects induced by cholesterol molecules.
  • To compare simulation results with experimental data under varying conditions.

Main Methods:

  • Molecular dynamics simulations of a model membrane system with inserted cholesterol.
  • Analysis of order parameters (e.g., deuterium nuclear magnetic resonance quadrupolar splittings).

Related Experiment Videos

  • Calculation of gauche bond fractions, local bilayer thickness, and lateral pressures.

    • Main Results:

    • At 13 mol% cholesterol, local ordering of hydrocarbon chains is induced, extending up to 1.25 nm.
    • Local ordering is accompanied by bulk phase disordering at constant surface density.
    • Lateral compression to experimental surface areas yields agreement between simulated and experimental average order parameters.

    Conclusions:

    • Simulations support the necessity of lateral compression for accurate representation of cholesterol's effect on lipid bilayers.
    • At lower concentrations (3%), direct perturbation is not observed, but reduced lateral pressure suggests a smaller surface area and increased order parameters, aligning with experiments.
    • The puzzling lack of spatial variation may indicate a cooperative ordering effect of cholesterol.