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Methodological problems in pressure profile calculations for lipid bilayers.

Jacob Sonne1, Flemming Y Hansen, Günther H Peters

  • 1Department of Chemistry, Technical University of Denmark, DK-2800 Lyngby, Denmark.

The Journal of Chemical Physics
|April 20, 2005
PubMed
Summary
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Calculating pressure profiles for dipalmitoyl-phosphatidyl-choline (DPPC) lipid bilayers reveals that local pressure is well-defined, even with electrostatic interactions. This study offers methods to ensure accurate pressure profile calculations in molecular dynamics simulations.

Area of Science:

  • Computational chemistry
  • Biophysics
  • Materials science

Background:

  • Pressure profiles are crucial for understanding lipid bilayer properties.
  • Unresolved issues exist in calculating pressure profiles, particularly concerning contour independence and electrostatic interactions.

Purpose of the Study:

  • To investigate the uniqueness of pressure profiles in dipalmitoyl-phosphatidyl-choline (DPPC) lipid bilayers.
  • To develop a method for including electrostatic interactions in pressure profile calculations using Ewald summation.

Main Methods:

  • Molecular dynamics simulations of a DPPC lipid bilayer.
  • Calculation of pressure profiles using Irving-Kirkwood (IK) and Harasima (H) methods.
  • Development of a method to incorporate Ewald summation for electrostatic interactions.

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Main Results:

  • Pressure profiles for DPPC bilayers are largely independent of the chosen calculation contour (IK vs. H).
  • A method was developed to calculate electrostatic contributions to the pressure tensor using Ewald summation.
  • Pressure profiles show subtle dependence on electrostatic cutoff, influenced by long-ranged charge ordering.

Conclusions:

  • Local pressure is well-defined for DPPC bilayers in the liquid crystalline phase.
  • The proposed method allows for accurate inclusion of electrostatic effects in pressure profile calculations.
  • Calculating both IK and H profiles is recommended to verify profile uniqueness in different systems.