XVIth International Workshop on
Quantum Systems in
Chemistry and Physics
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Theoretical Study on the Redox Reaction of Azurin in Water Solvent
Masashi Iwayama, Hiroaki Saito, Kazutomo Kawaguchi and Hidemi Nagao
Division of Mathematical and Physical Science, Graduate School of Natural Science and Technology, Kanazawa University, Japan
Metalloproteins including a transition-metal ion in the active site have important characteristics such as the metabolism and the intracellular signaling in vivo. In metalloproteins, Azurin is a kind of blue copper protein containing a copper atom in the active site, and has been known to show the oxidation-reduction reaction by charge transfer between the active sites of proteins in the solution. In this study, we carry out molecular dynamics simulations and the quantum mechanics calculations of the oxidized Azurin (Az(Ⅱ)) and reduced Azurin (Az(Ⅰ)) in water solvent to reveal the redox character of Azurin in water solvent. According to the Born-Haber Cycle model, the free energy change of the solute molecule in solvent can be expressed as a summation of the free energy change of solute in gas phase and the difference of solvation free energies of the solute. From these results, we estimate of the redox potential of Azurin and compare with the experimental value.


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