Model Channel Ion Currents in NaCl-Extended Simple Point Charge Water Solution with Applied-Field Molecular Dynamics

Using periodic boundary conditions and a constant applied field, we have simulated current flow through an 8.125-Å internal diameter, rigid, atomistic channel with polar walls in a rigid membrane using explicit ions and extended simple point charge water. Channel and bath currents were computed from...

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Bibliographic Details
Published in:Biophysical journal 2001-12, Vol.81 (6), p.3077-3089
Main Authors: Crozier, Paul S., Henderson, Douglas, Rowley, Richard L., Busath, David D.
Format: Article
Language:English
Subjects:
Biochemistry
Computer Simulation
Electrolytes - chemistry
Electrophysiology
Ions
Membranes
Models, Molecular
Molecules
Sodium Chloride - chemistry
Sodium Chloride - metabolism
Static Electricity
Water
Water - chemistry
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Summary:Using periodic boundary conditions and a constant applied field, we have simulated current flow through an 8.125-Å internal diameter, rigid, atomistic channel with polar walls in a rigid membrane using explicit ions and extended simple point charge water. Channel and bath currents were computed from 10 10-ns trajectories for each of 10 different conditions of concentration and applied voltage. An electric field was applied uniformly throughout the system to all mobile atoms. On average, the resultant net electric field falls primarily across the membrane channel, as expected for two conductive baths separated by a membrane capacitance. The channel is rarely occupied by more than one ion. Current-voltage relations are concentration dependent and superlinear at high concentrations.
ISSN:0006-3495
1542-0086
DOI:10.1016/S0006-3495(01)75946-2