Journal article

Green oxidation catalysts: computational design of high-efficiency models of galactose oxidase

Ab initio calcns. were used for the rational design of efficient alc. oxidn. catalysts that mimic the enzyme galactose oxidase. Different ligand substitutions were explored based on natural (copper, depicted) and alternative (rhodium) metal redox centers. The calcd. turnover rate for the most efficient copper-based biomimetic compd. is greater than that of the natural enzyme. [on SciFinder (R)]


Related material