Incidence of partial charges on ion selectivity in potassium channels

J Chem Phys. 2006 Jan 28;124(4):044703. doi: 10.1063/1.2159483.

Abstract

Potassium channels are membrane proteins known to select potassium over sodium ions at a high diffusion rate. We conducted ab initio calculations on a filter model of KcsA of about 300 atoms at the Hartree-Fock level of theory. Partial charges were derived from the quantum mechanically determined electrostatic potential either with Merz-Kollman or Hinsen-Roux schemes. Large polarization and/or charge transfer occur on potassium ions located in the filter, while the charges on sodium ions remain closer to unity. As a result, a weaker binding is obtained for K(+) ions. Using a simplified version of a permeation model based on the concerted-motion mechanism for ion translocation within the single-file ion channel [P. H. Nelson, J. Chem. Phys. 117, 11396 (2002)], we discuss how differences in polarization effects in the adducts with K(+) and Na(+) can play a role as for ionic selectivity and conductance.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Computer Simulation*
  • Electric Conductivity
  • Ions*
  • Kinetics
  • Models, Biological
  • Models, Molecular
  • Potassium / chemistry*
  • Potassium Channels / chemistry*
  • Potassium Channels / metabolism
  • Sodium / chemistry*

Substances

  • Ions
  • Potassium Channels
  • Sodium
  • Potassium