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Competition for water between protein (from Haloferax mediterranei) and cations \(\hbox {Na}^+\) and \(\hbox {K}^+\): a quantum approach to problem

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Abstract

The competition between \(\hbox {Na}^+\) and \(\hbox {K}^+\) with a protein for water was investigated by using Density Functional Theory (DFT) calculations. The optimized potential energy curves have been made in the DFT, together with balanced basis sets of split valence Def2-SV(P). Initially, calculations were done in order to know the organization of the hydration shell of the sodium and potassium ions, when up to sixteen molecules of water are added. The results indicate the structure and stability of these cations with water clusters. Then, this knowledge was used for the analysis of the hydrated protein when potassium or sodium cations approach them, showing that cation has a dehydration process more favorable energetically, and indicating for which cation, potassium or sodium is the competition with the protein for water more favorable.

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Acknowledgments

This work was partially supported by Spanish Ministry of Science and Technology Grant FIS2012-35880.

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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

  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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Correspondence to Emilio San-Fabián.

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Ferrer, J., San-Fabián, E. Competition for water between protein (from Haloferax mediterranei) and cations \(\hbox {Na}^+\) and \(\hbox {K}^+\): a quantum approach to problem. Theor Chem Acc 135, 228 (2016). https://doi.org/10.1007/s00214-016-1983-9

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