ArticleJournal of the American Chemical Society2009
Free energy for the permeation of Na(+) and Cl(-) ions and their ion-pair through a zwitterionic dimyristoyl phosphatidylcholine lipid bilayer by umbrella integration with harmonic fourier beads.
Article in Journal of the American Chemical Society, 2009. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 37 papers.
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Who cites it
37 citing papers in PubMed, 81 citations in OpenAlex.
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- Electrostatic-driven dehydration of ions in nanoporous membranes.Science advances · 2025Article
- Electrostatic-induced ion-confined partitioning in graphene nanolaminate membrane for breaking anion-cation co-transport to enhance desalination.Nature communications · 2024Article
- Protein-free domains in native and ferroptosis-driven oxidized cell membranes: a molecular dynamics study of biophysical properties and doxorubicin uptake.Frontiers in molecular biosciences · 2024Article
- Novel technique for measuring salt concentrations in food using silver dichromate.Current research in food science · 2024Article
- Quantum Mechanical Aspects in the Pathophysiology of Neuropathic Pain.Brain sciences · 2022Article
- Experimental Investigations on the Conductance of Lipid Membranes under Differential Hydrostatic Pressure.Membranes · 2022Article
- Peptide Permeation across a Phosphocholine Membrane: An Atomically Detailed Mechanism Determined through Simulations and Supported by Experimentation.The journal of physical chemistry. B · 2022Article
- Article
- The Quantum Tunneling of Ions Model Can Explain the Pathophysiology of Tinnitus.Brain sciences · 2022Article
- Non-disruptive uptake of anionic and cationic gold nanoparticles in neutral zwitterionic membranes.Scientific reports · 2021Article
- Intrapore energy barriers govern ion transport and selectivity of desalination membranes.Science advances · 2020Article
- Towards single-species selectivity of membranes with subnanometre pores.Nature nanotechnology · 2020Review
- Intestinal Permeability and Drug Absorption: Predictive Experimental, Computational and In Vivo Approaches.Pharmaceutics · 2019Review
- Defect-Assisted Permeation Through a Phospholipid Membrane: Experimental and Computational Study of the Peptide WKW.The journal of physical chemistry. B · 2019Article
- Partition of Positively and Negatively Charged Tryptophan Ions in Membranes with Inverted Phospholipid Heads: Simulations and Experiments.The journal of physical chemistry. B · 2019Article
- Ion Permeation through a Phospholipid Membrane: Transition State, Path Splitting, and Calculation of Permeability.Journal of chemical theory and computation · 2019Article
- Anomalous behavior of membrane fluidity caused by copper-copper bond coupled phospholipids.Scientific reports · 2018Article
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Authors and funding
4 authors at 3 institutions in 1 country.
Funding
Abstract
Understanding the mechanism of ion permeation across lipid bilayers is key to controlling osmotic pressure and developing new ways of delivering charged, drug-like molecules inside cells. Recent reports suggest ion-pairing as the mechanism to lower the free energy barrier for the ion permeation in disagreement with predictions from the simple electrostatic models. In this paper we quantify the effect of ion-pairing or charge quenching on the permeation of Na(+) and Cl(-) ions across DMPC lipid bilayer by computing the corresponding potentials of mean force (PMFs) using fully atomistic molecular dynamics simulations. We find that the free energy barrier to permeation reduces in the order Na(+)-Cl(-) ion-pair (27.6 kcal/mol) > Cl(-) (23.6 kcal/mol) > Na(+) (21.9 kcal/mol). Furthermore, with the help of these PMFs we derive the change in the binding free energy between the Na(+) and Cl(-) with respect to that in water as a function of the bilayer permeation depth. Despite the fact that the bilayer boosts the Na(+)-Cl(-) ion binding free energy by as high as 17.9 kcal/mol near its center, ion-pairing between such hydrophilic ions as Na(+) and Cl(-) does not assist their permeation. However, based on a simple thermodynamic cycle, we suggest that ion-pairing between ions of opposite charge and solvent philicity could enhance ion permeation. Comparison of the computed permeation barriers for Na(+) and Cl(-) ions with available experimental data supports this notion. This work establishes general computational methodology to address ion-pairing in fluid anisotropic media and details the ion permeation mechanism on atomic level.
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