title: Concentration dependence of NaCl ion distributions around DPPC lipid bilayers.
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.
authors.affiliation: Department of Physics, Applied Physics and Astronomy, Center for Biotechnology and Interdisciplinary Studies, Rensselaer Polytechnic Institute, Troy, NY 12180, USA.
authors.forename: Jorge R
authors.initials: JR
authors.lastname: Rodriguez
authors.forename: Angel E
authors.initials: AE
authors.lastname: García
mesh_terms: D015060:1,2-Dipalmitoylphosphatidylcholine / Q000737:chemistry*; D007477:Ions / Q000737:chemistry* / Q000378:metabolism; D008051:Lipid Bilayers / Q000737:chemistry*; D008954:Models, Biological; D056004:Molecular Dynamics Simulation; D012492:Salts / Q000737:chemistry; D012964:Sodium / Q000737:chemistry*; D012965:Sodium Chloride / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry*
chemical_list: D007477:Ions; D008051:Lipid Bilayers; D012492:Salts; D012996:Solutions; D015060:1,2-Dipalmitoylphosphatidylcholine; D012965:Sodium Chloride; D012964:Sodium