title: Molecular dynamics simulations of ion conductance in field-stabilized nanoscale lipid electropores.
abstract: Molecular dynamics (MD) simulations of electrophoretic transport of monovalent ions through field-stabilized electropores in POPC lipid bilayers permit systematic characterization of the conductive properties of lipid nanopores. The radius of the electropore can be controlled by the magnitude of the applied sustaining external electric field, which also drives the transport of ions through the pore. We examined pore conductances for two monovalent salts, NaCl and KCl, at physiological concentrations. Na(+) conductance is significantly less than K(+) and Cl(-) conductance and is a nonlinear function of pore radius over the range of pore radii investigated. The single pore electrical conductance of KCl obtained from MD simulation is comparable to experimental values measured by chronopotentiometry.
authors.affiliation: Department of Physics and Astronomy, Dornsife College of Letters, Arts, and Sciences, University of Southern California , Los Angeles, California, United States.
authors.forename: Ming-Chak
authors.initials: MC
authors.lastname: Ho
authors.forename: Maura
authors.initials: M
authors.lastname: Casciola
authors.forename: Zachary A
authors.initials: ZA
authors.lastname: Levine
authors.forename: P Thomas
authors.initials: PT
authors.lastname: Vernier
mesh_terms: D002712:Chlorides / Q000378:metabolism; D003198:Computer Simulation; D004553:Electric Conductivity; D017136:Ion Transport; D007477:Ions / Q000378:metabolism*; D008051:Lipid Bilayers / Q000378:metabolism*; D056004:Molecular Dynamics Simulation; D058608:Nanopores; D017711:Nonlinear Dynamics; D010713:Phosphatidylcholines / Q000737:chemistry / Q000378:metabolism*; D011188:Potassium / Q000378:metabolism; D011189:Potassium Chloride / Q000378:metabolism; D012964:Sodium / Q000378:metabolism; D012965:Sodium Chloride / Q000378:metabolism; D014867:Water / Q000378:metabolism
chemical_list: D002712:Chlorides; D007477:Ions; D008051:Lipid Bilayers; D010713:Phosphatidylcholines; D014867:Water; D012965:Sodium Chloride; D011189:Potassium Chloride; D012964:Sodium; D011188:Potassium; C028694:1-palmitoyl-2-oleoylphosphatidylcholine