title: Pressure-induced water transport in membrane channels studied by molecular dynamics.
abstract: A method is proposed to measure the water permeability of membrane channels by means of molecular dynamics simulations. By applying a constant force to the bulk water molecules and a counter force on the complementary system, a hydrostatic pressure difference across the membrane can be established, producing a net directional water flow. The hydraulic or osmotic permeability can then be determined by the ratio of the water flux and the pressure difference. The method is applied and tested on an aquaglyceroporin channel through a series of simulations totaling 5 ns in duration.
authors.affiliation: Beckman Institute, University of Illinois at Urbana-Champaign, Urbana, Illinois 61801, USA.
authors.forename: Fangqiang
authors.initials: F
authors.lastname: Zhu
authors.forename: Emad
authors.initials: E
authors.lastname: Tajkhorshid
authors.forename: Klaus
authors.initials: K
authors.lastname: Schulten
mesh_terms: D020346:Aquaporins / Q000378:metabolism; D001692:Biological Transport; D055592:Biophysical Phenomena; D001703:Biophysics; D002462:Cell Membrane / Q000378:metabolism; D003198:Computer Simulation; D029968:Escherichia coli Proteins / Q000378:metabolism; D007477:Ions; D008954:Models, Biological; D008958:Models, Molecular; D011312:Pressure; D014867:Water / Q000737:chemistry*
chemical_list: D020346:Aquaporins; D029968:Escherichia coli Proteins; D007477:Ions; D014867:Water; C078043:GlpF protein, E coli