Energy distribution and ion selectivity of the bacterial potassium channel |
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Authors: | A V Dmitriev I V Markov V G Baryshnikov V A Tverdislov |
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Institution: | (1) Lipetsk State Pedagogical University, Lipetsk, 398020, Russia;(2) Physical Faculty, Moscow State University, Moscow, 119899, Russia |
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Abstract: | The ion selectivity of the bacterial potassium channel KCSA is explained upon comparing the energy characteristics of the interaction of cations (Li+, Na+, K+) with atoms of the selectivity filter of the protein pore. Quantum-chemical calculations reveal a deeper potential well for potassium ions, which accounts for preferred K+ permeation. It is shown that the conventional methods with AMBER, CHARMM, OPLS force fields in standard parametrization as well as partial re-parametrization give incorrect estimates of ion energy distribution in the channel. |
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Keywords: | bacterial potassium channel ion selectivity force fields quantum-chemical calculations |
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