Energy calculations for potassium vs sodium selectivity on potassium channel: an ab initio study
| Autor: | Emilio San-Fabián, Juan Ferrer, Lorena Simó-Cabrera |
|---|---|
| Přispěvatelé: | Universidad de Alicante. Departamento de Química Física, Universidad de Alicante. Instituto Universitario de Materiales, Química Cuántica |
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
010304 chemical physics
Chemistry Potassium Sodium KcsA potassium channel Ab initio chemistry.chemical_element Interaction energy Semi-empirical and DFT calculations Na+ vs K+ 010402 general chemistry medicine.disease 01 natural sciences Potassium channel 0104 chemical sciences Computational chemistry 0103 physical sciences medicine Dehydration Química Física Physical and Theoretical Chemistry Selectivity K+ Channel KcsA |
| Popis: | 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. 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. |
| Databáze: | OpenAIRE |
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