Polarization effects and charge transfer in the KcsA potassium channel (Articolo in rivista)

Type
Label
  • Polarization effects and charge transfer in the KcsA potassium channel (Articolo in rivista) (literal)
Anno
  • 2006-01-01T00:00:00+01:00 (literal)
Alternative label
  • 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
    in Biophysical chemistry (Print)
    (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#autori
  • Bucher, D; Raugei, S; Guidoni, L; Dal Peraro, M; Rothlisberger, U; Carloni, P; Klein, ML (literal)
Pagina inizio
  • 292 (literal)
Pagina fine
  • 301 (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#numeroVolume
  • 124 (literal)
Rivista
Note
  • ISI Web of Science (WOS) (literal)
Http://www.cnr.it/ontology/cnr/pubblicazioni.owl#affiliazioni
  • SISSA, ISAS, Int Sch Adv Studies, I-34014 Trieste, Italy; INFM, Democritos Ctr, I-34014 Trieste, Italy; Ecole Polytech Fed Lausanne, Inst Chem Sci & Engn, CH-1015 Lausanne, Switzerland; Univ Roma La Sapienza, I-00185 Rome, Italy; INFM, Dept Phys, I-00185 Rome, Italy; Univ Penn, Ctr Mol Modeling, Philadelphia, PA 19104 USA (literal)
Titolo
  • Polarization effects and charge transfer in the KcsA potassium channel (literal)
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. (literal)
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