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Nonequilibrium molecular dynamics calculation of the conductance of the KcsA potassium ion channel
Hendrick W de Haan1, Igor S Tolokh, C G Gray
1Physics Department, University of Guelph, Guelph, Ontario, Canada, N1G 2W1.
Abstract:
We have developed an efficient method for the atomistic determination of the conductance of a biological ion channel model by applying an external field to the conducting ions only. The underlying theory is discussed and demonstrated in a simple test system consisting of two ions in a box of water. Finally, the theory is applied to the experimentally determined structure of the KcsA potassium channel from which a conductance in reasonable agreement with the experimental result is predicted.
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