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Updated: Jul 2, 2026

Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
Published on: September 1, 2023
Test of the Gouy-Chapman theory for a charged lipid membrane against explicit-solvent molecular dynamics simulations
Myunggi Yi1, Hugh Nymeyer, Huan-Xiang Zhou
1Department of Physics, Florida State University, Tallahassee, Florida 32306, USA.
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.
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