Potassium permeation through the KcsA channel: A density functional study

  • Guidoni L
  • Carloni P
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Abstract

We present a theoretical study on structural and electronic aspects of K+permeation through the binding sites of the KcsA channel's selectivity filter. Density functional calculations are carried out on models taken from selected snapshots of a molecular dynamics simulation recently reported [FEBS Lett. 477 (2000) 37]. During the translocation process from one binding site to the other, the coordination number of the permeating K+ion turns out to decrease and K+ion polarizes significantly its ligands, backbone carbonyl groups and a water molecule. K+-induced polarization increases significantly at the transition state (TS) between the two binding sites. These findings suggest that polarization effects play a significant role in the microscopic mechanisms regulating potassium permeation. © 2002 Elsevier Science B.V. All rights reserved.

Author-supplied keywords

  • Ab initio electronic structure calculation
  • Electronic polarization
  • Ionic selectivity
  • Molecular dynamics
  • Potassium channel
  • Streptomyces lividans

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Authors

  • Leonardo Guidoni

  • Paolo Carloni

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