title: Molecular dynamics simulation of an archaeal lipid bilayer with sodium chloride.
abstract: We have performed molecular dynamics simulations of a bilayer formed by the synthetic archaeal lipid, diphytanyl phosphatidylcholine, in NaCl electrolyte solution at four different concentrations (0-4 M) to investigate how structural and dynamic properties of the model archaeal membrane are changed due to the ionic strength of the solution. The archaeal lipid bilayer shows minor changes in their physical properties, indicating the unusual high stability of the membrane against salt, though small reductions of molecular area and lateral diffusion of the lipid are detected at the highest electrolyte concentration of 4 M. Sodium ions penetrate to the ether-rich region, where the ions are likely bound to the ether oxygen in the sn-1 chain rather than to that in the sn-2 chain. The observed salt bridges among two or three neighboring lipids account for the small reduction in the molecular area. The bound ions together with the counter (chloride) ions give rise to a diffusive electric double layer; as a result, the membrane dipole potential is slightly increased with increasing NaCl concentration.
authors.affiliation: Research Institute for Computational Sciences (RICS), National Institute of Advanced Industrial Science and Technology (AIST), Tsukuba Central 2, Umezono 1-1-1, Tsukuba, Japan.
authors.forename: Keiko
authors.initials: K
authors.lastname: Shinoda
authors.forename: Wataru
authors.initials: W
authors.lastname: Shinoda
authors.forename: Masuhiro
authors.initials: M
authors.lastname: Mikami
mesh_terms: D001105:Archaea / Q000737:chemistry*; D001665:Binding Sites; D003198:Computer Simulation; D004058:Diffusion; D004573:Electrolytes / Q000737:chemistry; D008051:Lipid Bilayers / Q000737:chemistry*; D008954:Models, Biological; D008958:Models, Molecular; D008968:Molecular Conformation; D009994:Osmolar Concentration; D010713:Phosphatidylcholines / Q000737:chemistry*; D012965:Sodium Chloride / Q000737:chemistry*; D012996:Solutions / Q000737:chemistry; D055672:Static Electricity; D013499:Surface Properties
chemical_list: D004573:Electrolytes; D008051:Lipid Bilayers; D010713:Phosphatidylcholines; D012996:Solutions; C021016:1,2-diphytanoylphosphatidylcholine; D012965:Sodium Chloride