title: [Energy distribution and ionic selectivity of the bacterial potassium channel].
abstract: An explanation for the ionic selectivity of the bacterial potassium channel K(CS)A is offered, which is based on a comparison of energy interactions of lithium, sodium, and potassium cations with the atoms of the selective filter of an protein pore. Using quantum-chemical calculations, the presence of a deeper potential hole for potassium ions was discovered, which explains the energy preferableness in their permeability. It has been shown that the traditional methods of force field AMBER, CHARMM, OPLS in reference parametrization and also at their partial reparametrization give incorrect ratings of energy distribution of ions in the channel.
authors.forename: A V
authors.initials: AV
authors.lastname: Dmitriev
authors.forename: I V
authors.initials: IV
authors.lastname: Markov
authors.forename: V G
authors.initials: VG
authors.lastname: Baryshnikov
authors.forename: V A
authors.initials: VA
authors.lastname: Tverdislov
mesh_terms: D001426:Bacterial Proteins / Q000737:chemistry*; D008956:Models, Chemical; D015221:Potassium Channels / Q000737:chemistry*; D020836:Protein Structure, Quaternary; D013816:Thermodynamics
chemical_list: D001426:Bacterial Proteins; D015221:Potassium Channels