Design and Reaction Control of Mutant Enzymes by Quantum Chemical Calculations

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We have carried out theoretical studies on the structure-reactivity relationship of enzymes and computational mutation analysis about reaction control using large-scale quantum chemical calculations. We turned our attention to various subjects such as methane hydroxylation by metalloenzymes, reaction mechanism B12-depebdent diol dehydratase, nitrogen fixation by metal complex catalysts, mechanism for the production of hydrogen peroxide, hydrogen production by water splitting, chemical reaction mechanism on metal surface, orbital theory of quantum transport, molecular magnetism, and adhesion between metal surface and epoxy resin.