The proximal hydrogen-bonded residue controls the stability of the compound II intermediate of peroxidases and catalases
Article Abstract:
The structural and energetic properties of the compound (porphyrin-Fe(super IV) =0) intermediate in the catalytic reaction of peroxidase and catalases are compared in order to investigate why catalases rarely form compound porphyrin-Fe(super IV) =0. The calculations based on the density functional theory (DFT/Car-Parrinello molecular dynamics methodology (CPMD), show that catalase compound porphyrin-Fe(super IV) =0 is a stable intermediate with respect to ligand dissociation.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2003
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Catalytic activities of various moderately strong acids and their correlation with surface polarity parameters
Article Abstract:
The specific rate constant k' of the surface-mediated hydride-transfer reaction of 1.4-cyclohexadiene with triphenylmethylium is dependent on the nature of the solid acid catalyst used. The catalysis of this hydride-transfer reactiond by 30-moderately strong solid acid catalysts is studied.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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On the determination of quantum efficiencies in heterogeneous photocatalysis
Article Abstract:
A framework to determine the quantum efficiency eta of a photoreaction in a porous layer of a photocatalyst is presented. The procedure relies on a model of the photoproduct diffusion in the porous structure of the photocatalyst.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2000
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