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.
CITATION STYLE
Guidoni, L., & Carloni, P. (2002). Potassium permeation through the KcsA channel: A density functional study. Biochimica et Biophysica Acta - Biomembranes, 1563(1–2), 1–6. https://doi.org/10.1016/S0005-2736(02)00349-8
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