Abstract
Enzymes often rely on the coupling of electrons and protons to affect primary metabolic steps involving charge transport and catalysis. The present theoretical study is intend to explore the path of electron transfer from substrate to active site and to provide a plausible route of electron transfer in the enzymatic catalysis from 6-MP or hypoxanthine to active site. Density functional theory (DFT)/B3LYP method were used to probe the path of electron or proton transfer mechanism from Mullikan charge.
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