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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.


Journal article


IEEE Trans Nanobioscience

Publication Date





112 - 120


Animals, Cell Membrane, Cell Membrane Permeability, Humans, Ion Channel Gating, Kinetics, Membrane Potentials, Models, Biological, Models, Chemical, Motion, Porosity, Potassium Channels, Protein Conformation, Structure-Activity Relationship