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Molecular dynamics Simulation approaches to K channels: conformational flexibility and physiological function

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4 Author(s)
A. Grottesi ; Dept. of Biochem., Univ. of Oxford, UK ; C. Domene ; S. Haider ; M. S. P. Sansom

Molecular modeling and simulations enable extrapolation for the structure of bacterial potassium channels to the function of their mammalian homologues. Molecular dynamics simulations have revealed the concerted single-file motion of potassium ions and water molecules through the selectivity filter of K channels and the role of filter flexibility in ion permeation and in "fast gating." Principal components analysis of extended K channel simulations suggests that hinge-bending of pore-lining M2 (or S6) helices plays a key role in K channel gating. Based on these and other simulations, a molecular model for gating of inward rectifier K channel gating is presented.

Published in:

IEEE Transactions on NanoBioscience  (Volume:4 ,  Issue: 1 )