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Green Oxidation Catalysts: Computational Design of High‐Efficiency Models of Galactose Oxidase
Author(s) -
Guidoni Leonardo,
Spiegel Katrin,
Zumstein Martin,
Röthlisberger Ursula
Publication year - 2004
Publication title -
angewandte chemie international edition
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 5.831
H-Index - 550
eISSN - 1521-3773
pISSN - 1433-7851
DOI - 10.1002/anie.200454081
Subject(s) - galactose oxidase , rhodium , catalysis , rational design , copper , chemistry , redox , galactose , ligand (biochemistry) , combinatorial chemistry , enzyme , stereochemistry , computational chemistry , organic chemistry , materials science , nanotechnology , biochemistry , receptor
Ab initio calculations were used for the rational design of efficient alcohol oxidation catalysts that mimic the enzyme galactose oxidase. Different ligand substitutions were explored based on natural (copper, depicted) and alternative (rhodium) metal redox centers. The calculated turnover rate for the most efficient copper‐based biomimetic compound is greater than that of the natural enzyme.