Molecular model of a cell plasma membrane with an asymmetric multicomponent composition: water permeation and ion effects

Biophys J. 2009 Jun 3;96(11):4493-501. doi: 10.1016/j.bpj.2009.03.010.

Abstract

We present molecular dynamics simulations of a multicomponent, asymmetric bilayer in mixed aqueous solutions of sodium and potassium chloride. Because of the geometry of the system, there are two aqueous solution regions in our simulations: one mimics the intracellular region, and one mimics the extracellular region. Ion-specific effects are evident at the membrane/aqueous solution interface. Namely, at equal concentrations of sodium and potassium, sodium ions are more strongly adsorbed to carbonyl groups of the lipid headgroups. A significant concentration excess of potassium is needed for this ion to overwhelm the sodium abundance at the membrane. Ion-membrane interactions also lead to concentration-dependent and cation-specific behavior of the electrostatic potential in the intracellular region because of the negative charge on the inner leaflet. In addition, water permeation across the membrane was observed on a timescale of approximately 100 ns. This study represents a step toward the modeling of realistic biological membranes at physiological conditions in intracellular and extracellular environments.

Publication types

  • Research Support, Non-U.S. Gov't
  • Research Support, U.S. Gov't, Non-P.H.S.

MeSH terms

  • Cell Membrane / chemistry*
  • Cell Membrane Permeability
  • Computer Simulation
  • Membranes, Artificial
  • Models, Chemical*
  • Phosphatidylcholines / chemistry
  • Phosphatidylethanolamines / chemistry
  • Phosphatidylserines / chemistry
  • Potassium / chemistry*
  • Potassium Chloride / chemistry
  • Sodium / chemistry*
  • Sodium Chloride / chemistry
  • Sphingomyelins / chemistry
  • Static Electricity
  • Time Factors
  • Water / chemistry*

Substances

  • Membranes, Artificial
  • Phosphatidylcholines
  • Phosphatidylethanolamines
  • Phosphatidylserines
  • Sphingomyelins
  • palmitoylsphingomyelin
  • Water
  • 1-palmitoyl-2-oleoylphosphatidylethanolamine
  • 1-palmitoyl-2-oleoylglycero-3-phosphoserine
  • Sodium Chloride
  • Potassium Chloride
  • Sodium
  • Potassium
  • 1-palmitoyl-2-oleoylphosphatidylcholine