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Systematic coarse graining from structure using internal states: application to phospholipid/cholesterol bilayer.

Teemu Murtola1, Mikko Karttunen, Ilpo Vattulainen

  • 1Department of Applied Physics and Helsinki Institute of Physics, Helsinki University of Technology, P.O. Box 1100, FI-02015 Espoo, Finland. teemu.murtola@tkk.fi

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|August 14, 2009
PubMed
Summary

We developed a new coarse-grained model for lipid membranes, improving accuracy by including phospholipid tail ordering. This model better predicts cholesterol and phospholipid behavior, advancing membrane simulations.

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Area of Science:

  • Computational Biophysics
  • Materials Science
  • Chemical Physics

Background:

  • Lipid membranes are crucial biological structures.
  • Accurate modeling of lipid membranes requires capturing complex interactions.
  • Coarse-grained models offer computational efficiency for large-scale membrane simulations.

Purpose of the Study:

  • To develop an improved two-dimensional coarse-grained model for lipid membranes.
  • To incorporate phospholipid tail ordering into the coarse-grained model.
  • To refine the inverse Monte Carlo (IMC) technique for parameterizing coarse-grained models with internal degrees of freedom.

Main Methods:

  • Utilized atom-scale molecular dynamics simulations to obtain radial distribution functions (RDFs).
  • Employed the inverse Monte Carlo (IMC) technique to determine effective coarse-grained (CG) interactions.
  • Introduced a discrete degree of freedom for phospholipid tails to represent chain ordering.
  • Developed a modified IMC method to handle RDF inversion with internal states.

Main Results:

  • The new CG model accurately reproduces large-scale structural features like density fluctuations and cholesterol domain formation.
  • The model indicates the formation of ordered and disordered domains across all cholesterol concentrations.
  • Including chain ordering improves the transferability of interactions between different lipid concentrations.

Conclusions:

  • The enhanced CG model provides a more accurate representation of lipid membrane behavior, particularly concerning cholesterol-induced domain formation.
  • The modified IMC method offers a robust approach for parameterizing CG models with internal degrees of freedom.
  • Further refinement is needed to completely address transferability issues in coarse-grained lipid membrane models.