de Haan Hendrick W, Tolokh Igor S, Gray C G, Goldman Saul
Physics Department, University of Guelph, Guelph, Ontario, Canada, N1G 2W1.
Phys Rev E Stat Nonlin Soft Matter Phys. 2006 Sep;74(3 Pt 1):030905. doi: 10.1103/PhysRevE.74.030905. Epub 2006 Sep 26.
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.
