Test of the Gouy-Chapman theory for a charged lipid membrane against explicit-solvent molecular dynamics simulations

Phys Rev Lett. 2008 Jul 18;101(3):038103. doi: 10.1103/PhysRevLett.101.038103. Epub 2008 Jul 18.

Abstract

A wealth of experimental data has verified the applicability of the Gouy-Chapman (GC) theory to charged lipid membranes. Surprisingly, a validation of GC by molecular dynamics (MD) simulations has been elusive. Here, we report a test of GC against extensive MD simulations of an anionic lipid bilayer solvated by water at different concentrations of NaCl or KCl. We demonstrate that the ion distributions from the simulations agree remarkably well with GC predictions when information on the adsorption of counterions to the bilayer is incorporated.

Publication types

  • Research Support, N.I.H., Extramural

MeSH terms

  • Algorithms
  • Computer Simulation
  • Lipid Bilayers / chemistry*
  • Membrane Lipids / chemistry*
  • Models, Chemical*
  • Phosphatidylglycerols / chemistry
  • Sodium Chloride / chemistry
  • Static Electricity
  • Surface Properties

Substances

  • Lipid Bilayers
  • Membrane Lipids
  • Phosphatidylglycerols
  • Sodium Chloride
  • 1,2-dioleoyl-sn-glycero-3-phosphoglycerol