Nonequilibrium molecular dynamics calculation of the conductance of the KcsA potassium ion channel.
نویسندگان
چکیده
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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عنوان ژورنال:
- Physical review. E, Statistical, nonlinear, and soft matter physics
دوره 74 3 Pt 1 شماره
صفحات -
تاریخ انتشار 2006