Theoretical study on compound I formation in monooxygenation mechanism by cytochrome P450

Article Abstract:

The intermediate structure appearing until compound I formation in the monooxygenation reaction cycle by cytochrome P450 are determined by using the density functional theory. The findings suggest that an interaction between the substrate and the oxygen ligand of heme is maintained through the reaction process from the O2 incorporation to the generation of the compound I and that it contributed the stability of the reaction system.

Chemistry, Physical and theoretical, Physical chemistry, Mechanical properties, Cytochrome P-450

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Interaction of tetraaza[14]annulenes with single-walled carbon nanotubes: A DFT study

Article Abstract:

A theoretical study of interaction of series of tetraaza[14]annulene ligands and their Co(II) complexes with short SWNT models is presented. Results reveal that the adsorption of tetraaza[14]annulene ligands dramatically increases in the case of metal (cobalt) complexes, resulting in substantial changes in their geometry and electronic structure.

All Other Basic Inorganic Chemical Manufacturing, Industrial inorganic chemicals, not elsewhere classified, Cobalt Compounds, Carbon, Chemical properties, Nanotubes

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