title: Ion fluxes through nanopores and transmembrane channels.
abstract: We introduce an implicit solvent Molecular Dynamics approach for calculating ionic fluxes through narrow nanopores and transmembrane channels. The method relies on a dual-control-volume grand-canonical molecular dynamics (DCV-GCMD) simulation and the analytical solution for the electrostatic potential inside a cylindrical nanopore recently obtained by Levin [Europhys. Lett. 76, 163 (2006)]. The theory is used to calculate the ionic fluxes through an artificial transmembrane channel which mimics the antibacterial gramicidin A channel. Both current-voltage and current-concentration relations are calculated under various experimental conditions. We show that our results are comparable to the characteristics associated to the gramicidin A pore, especially the existence of two binding sites inside the pore and the observed saturation in the current-concentration profiles.
authors.affiliation: Instituto de Física, Universidade Federal do Rio Grande do Sul, Porto Alegre, RS, Brazil.
authors.forename: J R
authors.initials: JR
authors.lastname: Bordin
authors.forename: A
authors.initials: A
authors.lastname: Diehl
authors.forename: M C
authors.initials: MC
authors.lastname: Barbosa
authors.forename: Y
authors.initials: Y
authors.lastname: Levin
mesh_terms: D002462:Cell Membrane / Q000737:chemistry*; D003198:Computer Simulation; D006096:Gramicidin / Q000737:chemistry*; D015640:Ion Channel Gating; D007473:Ion Channels / Q000737:chemistry*; D007477:Ions; D008954:Models, Biological; D008956:Models, Chemical
chemical_list: D007473:Ion Channels; D007477:Ions; D006096:Gramicidin