Mechanism of formamide hydroxylation catalyzed by a molybdenum-dithiolene complex: a model for xanthine oxidase reactivity

Article Abstract:

First-principles electronic structure calculations were used to determine the most plausible structure and conformation of a molybdenum-dithiolene model for the active site of xanthine oxidase. The reoxidation of the substrate-reduced molybdenum center was observed to proceed first through hydration and followed by subsequent loss of two electrons. Results also demonstrate the intrinsic catalytic properties of the molybdenum-dithiolene model.

Oxidases, Molybdenum compounds, Hydroxylation, Complex compounds, Coordination compounds

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Resonance Raman studies of xanthine oxidase: The reduced enzyme-product complex with violapterin

Article Abstract:

A study of the molecular, electronic, and vibrational characteristics of the molybdenum-containing enzyme complex xanthium oxidase with violapterin is carried out using density functional theory calculations and resonance Raman spectroscopy. A normal mode analysis is undertaken that has led to specific assignments of vibrational modes seen in the rR spectra of the complex of reduced XO with product violapterin.

France, Primary nonferrous metals, not elsewhere classified, Primary Smelting and Refining of Nonferrous Metal (except Copper and Aluminum), Molybdenum, Electric properties, Spectra, Density functionals, Density functional theory

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Vibrational spectra of lumazine in water at pH 2-13: ab inition calculation and FTIR/Raman spectra

Article Abstract:

This study is based on the mapping of midinfrared spectroscopic properties of aza-aromatic cofactors in aqueous media. Ab initio Gaussian calculations of harmonic vibrations of uracil are performed for this purpose.

Science & research, Aromatic compounds, Fourier transform infrared spectroscopy, Vibrational spectra, Chemical properties

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