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Catalytic Reaction Mechanism of Homogentisate Dioxygenase: A Hybrid DFT Study.

Human homogentisate dioxygenase is an Fe-dependent enzyme responsible for aromatic ring cleavage. The mechanism of its catalytic reaction has been investigated with the hybrid density functional method B3LYP. A relatively big model of the active site was first used to determine the substrate binding...

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Published in:Journal of the American Chemical Society Vol. 127; no. 49; pp. 17303 - 17315
Main Authors: Borowski, Tomasz, Georgiev, Valentin, Siegbahn, Per E. M.
Format: Article
Published: American Chemical Society 12/14/2005
Subjects:
Enzymes
Density functionals
Catalysis
Chemical bonds
Oxides
Functional analysis
Online Access:View this record in EBSCOhost