Abstract
Techniques developed in our laboratory for calculating intermolecular interactions, based on ab initio computations, have been used for the calculation of the energy of association of metal cations with ionophores. The systems studied involve the interaction of alkali cations with valinomycin, Na+, K+, NH4+ with nonactin and Mg2+, Ca2+ with ionophore A 23187. The delimitation in each case of the different components of the interaction energy and the inclusion of the solvation-desolvation aspects of the interaction enable to account for the selectivity and specificity observed in each of these associations.
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© 1984 Pontificia Academia Scientiarum — Città del Vaticano
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Pullman, A. (1984). Theoretical Analysis of Factors Responsible for Specificity in Ionophore-Cation Interactions. In: Chagas, C., Pullman, B. (eds) Specificity in Biological Interactions. Springer, Dordrecht. https://doi.org/10.1007/978-94-009-6457-0_13
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DOI: https://doi.org/10.1007/978-94-009-6457-0_13
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