Abstract
Quantum-chemical calculations were performed for the (NH3)3Zn2+...(H2O)n...NH3 (n = 3–11) molecular complex to model the proton transfer system of the carboanhydrase enzyme. H-bond proton transfer along the chain connecting the donor and acceptor groups was shown to be concerted vibrational motion of all protons in the chain. A wave of H-bond deformations was related to the moving proton. The displacement of H-bond protons in the transition state of the proton transfer reaction with respect to their equilibrium positions corresponded to a structure that could be defined as a proton wave. The length of this wave found as the distance between H-bond contraction (O-H bond elongation) maxima was ∼8 Å. Charge transfer from the donor to the acceptor occurred according to the mechanism of the concerted jump of H-bond protons as the wave reached the chain end. The barrier to transfer was independent of the number of chain links and equaled 10 kcal/mol.
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Original Russian Text © A.N. Isaev, 2007, published in Zhurnal Fizicheskoi Khimii, 2007, Vol. 81, No. 6, pp. 1058–1063.
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Isaev, A.N. The wave nature of the protonic conductivity mechanism in the active site of carboanhydrase. Russ. J. Phys. Chem. 81, 924–928 (2007). https://doi.org/10.1134/S0036024407060155
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DOI: https://doi.org/10.1134/S0036024407060155