Nonequilibrium molecular dynamics calculation of the conductance of the KcsA potassium ion channel

Hendrick W. de Haan, Igor S. Tolokh, C. G. Gray, Saul Goldman
2006 Physical Review E  
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.
doi:10.1103/physreve.74.030905 pmid:17025587 fatcat:dqm3ax4kjbhqtlqnrg5wluzdty