Quantum chemical studies on a cooperative proton and electron transfer reaction in protein

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In this project, we have investigated a proton pumping mechanism of a cytochrom c oxidase, which is a fundamental enzyme for the biological energy transduction, on the basis of quantum mechanics. In particular, we have analyzed the energetics and dynamics of protons in D-pathway, which is one of proton pumping pathways, and found that (1) energy barrier for the pumped proton becomes less due to protein environment in comparison with gas phase environment (2) a rotation of His residue at the D-pathway prevent the backward flow of the proton.