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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Original Russian Text © A.V. Dmitriev, I.V. Markov, V.G. Baryshnikov, V.A. Tverdislov, 2006, published in Biofizika, 2006, Vol. 51, No. 4, pp. 698–703.
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Dmitriev, A.V., Markov, I.V., Baryshnikov, V.G. et al. Energy distribution and ion selectivity of the bacterial potassium channel. BIOPHYSICS 51, 624–628 (2006). https://doi.org/10.1134/S0006350906040178
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DOI: https://doi.org/10.1134/S0006350906040178