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Phys. Rev. Lett. 101, 038103 (2008) [4 pages]

Test of the Gouy-Chapman Theory for a Charged Lipid Membrane against Explicit-Solvent Molecular Dynamics Simulations

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Myunggi Yi1,3,4, Hugh Nymeyer2,3,4, and Huan-Xiang Zhou1,3,4,*
1Departments of Physics, Florida State University, Tallahassee, Florida 32306, USA
2Departments of Chemistry and Biochemistry, Florida State University, Tallahassee, Florida 32306, USA
3Institute of Molecular Biophysics, Florida State University, Tallahassee, Florida 32306, USA
4School of Computational Science, Florida State University, Tallahassee, Florida 32306, USA

Received 11 January 2008; published 18 July 2008

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.

© 2008 The American Physical Society

URL:
http://link.aps.org/doi/10.1103/PhysRevLett.101.038103
DOI:
10.1103/PhysRevLett.101.038103
PACS:
87.16.A−, 87.10.Tf, 87.16.D−

*Corresponding author: zhou@sb.fsu.edu