Polarization effects and charge transfer in the KcsA potassium channel

Denis Bucher, Simone Raugei, Leonardo Guidoni, Matteo Dal Peraro, Ursula Rothlisberger, Paolo Carloni, Michael L. Klein

Research output: Contribution to journalArticle

74 Citations (Scopus)

Abstract

The electronic structure of the selectivity filter of KcsA K+ channel is investigated by density functional theory (DFT/BLYP) and QM/MM methods. The quantum part includes the selectivity filter, which is polarized by the electrostatic field of the environment treated with the Amber force field. The details of the electronic structure were investigated using the maximally localized Wannier function centers of charge and Bader's atoms in molecules charge analysis. Our results show that the channel backbone carbonyl groups are largely polarized and that there is a sizeable charge transfer from the backbone to the cations. These effects are expected to be important for an accurate description of the carbonyl groups and the ion-ion electrostatic repulsion, which have been proposed to play a central role for the selectivity mechanism of the channel [S.Y. Noskov, S. Berneche, B. Roux, Control of ion selectivity in potassium channels by electrostatic and dynamic properties of carbonyl ligands. Nature 431 (2004) 830-834].

Original languageEnglish
Pages (from-to)292-301
Number of pages10
JournalBiophysical Chemistry
Volume124
Issue number3
DOIs
Publication statusPublished - Dec 1 2006

Fingerprint

Potassium Channels
Static Electricity
Charge transfer
selectivity
charge transfer
Ions
Polarization
Electronic structure
Electrostatics
polarization
Amber
electrostatics
electronic structure
filters
Discrete Fourier transforms
ions
Density functional theory
Cations
Electric fields
dynamic characteristics

Keywords

  • Bader charge
  • Charge transfer
  • First principles molecular dynamics
  • KcsA
  • Polarization effects
  • Potassium channel
  • Wannier centers

ASJC Scopus subject areas

  • Biochemistry
  • Physical and Theoretical Chemistry
  • Biophysics

Cite this

Bucher, D., Raugei, S., Guidoni, L., Dal Peraro, M., Rothlisberger, U., Carloni, P., & Klein, M. L. (2006). Polarization effects and charge transfer in the KcsA potassium channel. Biophysical Chemistry, 124(3), 292-301. https://doi.org/10.1016/j.bpc.2006.04.008

Polarization effects and charge transfer in the KcsA potassium channel. / Bucher, Denis; Raugei, Simone; Guidoni, Leonardo; Dal Peraro, Matteo; Rothlisberger, Ursula; Carloni, Paolo; Klein, Michael L.

In: Biophysical Chemistry, Vol. 124, No. 3, 01.12.2006, p. 292-301.

Research output: Contribution to journalArticle

Bucher, D, Raugei, S, Guidoni, L, Dal Peraro, M, Rothlisberger, U, Carloni, P & Klein, ML 2006, 'Polarization effects and charge transfer in the KcsA potassium channel', Biophysical Chemistry, vol. 124, no. 3, pp. 292-301. https://doi.org/10.1016/j.bpc.2006.04.008
Bucher D, Raugei S, Guidoni L, Dal Peraro M, Rothlisberger U, Carloni P et al. Polarization effects and charge transfer in the KcsA potassium channel. Biophysical Chemistry. 2006 Dec 1;124(3):292-301. https://doi.org/10.1016/j.bpc.2006.04.008
Bucher, Denis ; Raugei, Simone ; Guidoni, Leonardo ; Dal Peraro, Matteo ; Rothlisberger, Ursula ; Carloni, Paolo ; Klein, Michael L. / Polarization effects and charge transfer in the KcsA potassium channel. In: Biophysical Chemistry. 2006 ; Vol. 124, No. 3. pp. 292-301.
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