ArticleInterdisciplinary sciences, computational life sciences2011
Concentration dependence of NaCl ion distributions around DPPC lipid bilayers.
Article in Interdisciplinary sciences, computational life sciences, 2011. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Mitochondria-Targeted Peptides and Bilayer Composition Modulate Membrane Electroporation under Elevated Electrochemical Stress.Langmuir : the ACS journal of surfaces and colloids · 2025Article
- Insight into the Molecular Mechanism of Surface Interactions of Phosphatidylcholines─Langmuir Monolayer Study Complemented with Molecular Dynamics Simulations.The journal of physical chemistry. B · 2024Article
- Peptide Power: Mechanistic Insights into the Effect of Mitochondria-Targeted Tetrapeptides on Membrane Electrostatics from Molecular Simulations.Molecular pharmaceutics · 2023Article
- Molecular Dynamics Study of the Effect of Charge and Glycosyl on Superoxide Anion Distribution near Lipid Membrane.International journal of molecular sciences · 2023Article
- Temperature-Promoted Giant Unilamellar Vesicle (GUV) Aggregation: A Way of Multicellular Formation.Current issues in molecular biology · 2023Article
- Impact of Natural-Based Viscosity Modifiers of Inhalation Drugs on the Dynamic Surface Properties of the Pulmonary Surfactant.Materials (Basel, Switzerland) · 2023Article
- Antimicrobial Peptide Mechanism Studied by Scattering-Guided Molecular Dynamics Simulation.The journal of physical chemistry. B · 2022Article
- Ionic transport through a protein nanopore: a Coarse-Grained Molecular Dynamics Study.Scientific reports · 2019Article
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Authors and funding
2 authors.
Funding
Abstract
We study the coordination of excess NaCl to zwitterionic DPPC lipid bilayers using molecular dynamics simulations. We find that Na ions directly coordinate with the DPPC lipid carbonyl groups. As the number of excess ions increases, the number of coordinated ions increases, until it reaches a plateau at a ratio near 1 ion per every four lipids at 310 K, and 1 ion per every six lipids at 323 K. The area per lipid decreases as the number of excess ions is increased. For low number of ions per lipids (1:16 and 1:8), most Na ions are bound to the lipid carbonyls, while the Cl form an ionic cloud around the lipid choline groups. As a result of the Na binding, the lipid has an effective positive charge density. The residence time of Na ions bound to the lipid is longer than 40 ns, while Cl ions exchange faster than the nanoseconds timescale. We find that the bound Na ions replace ordered water around the carbonyls. The net linear charge density near the carbonyl groups stays positive, regardless of the presence of excess salt in the solution.
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