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Energy calculations for potassium vs sodium selectivity on potassium channel: an ab initio study

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Abstract

Numerous theoretical and experimental studies have attempted to determine the mechanisms of bacterial potassium channel selectivity (KcsA). However, there are still different aspects that remain uncovered. In this paper, we have built a model based on a selective filter (SF) for the KcsA, taking into account its structure and calculating the system interaction energy (cation–water–SF-fragment), using both sodium and potassium as cations. The results tell us which aspects could be responsible for the higher selectivity of the channel. All this reveals that there are two most important aspects: the dehydration of potassium in relation to sodium, and the environment where such dehydration occurs, in the entrance of the SF. Both semi-empirical and ab initio methods are applied to analyse and quantify the change of the interactions that take place when the cation K+ or Na+ crosses the SF.

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Acknowledgements

Financial support by the Spanish “Ministerio de Economia y Competitividad MINECO” (Grants FIS2015-64222-C2-2-P and PID2019-106114GB-I00) and the Universidad de Alicante, is gratefully acknowledged.

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Authors and Affiliations

  1. Department of Agroquímica y Bioquímica, Universidad de Alicante, San Vicente del Raspeig, 03690, Alicante, Spain

    Juan Ferrer & Lorena Simó-Cabrera

  2. Department of Química Física, Unidad Asociada CSIC-UA and Instituto Universitario de Materiales, Universidad de Alicante, San Vicente del Raspeig, 03690, Alicante, Spain

    Emilio San-Fabián

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  1. Juan Ferrer
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Ferrer, J., Simó-Cabrera, L. & San-Fabián, E. Energy calculations for potassium vs sodium selectivity on potassium channel: an ab initio study. Theor Chem Acc 140, 16 (2021). https://doi.org/10.1007/s00214-020-02710-z

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