Spin-forbidden ligand binding to the ferrous-heme group: Ab initio and DFT studies

Article Abstract:

An ab initio study, in combination with the density functional theory (DFT) is used to analyze the potential energy surfaces (PESs) and the associated energy barriers, characterizing the spin-forbidden recombination reactions of various deoxy-heme groups with several ligands. The results provide a complete set of values of bond energies for such ligands and show that even though water does not involve a barrier, it cannot be used as a binding element for heme proteins.

Density functionals, Density functional theory, Ligands, Ligands (Chemistry), Properties, Structure, Hemoproteins

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Comparison of different quantum mechanical/molecular mechanics boundary treatments in the reaction of the hepatitis C virus NS3 protease with the NS5A/5B substrate

Article Abstract:

A comparative study of the different quantum mechanical/molecular mechanics (QM/MM) boundary treatments for the reaction of hepatitis C virus NS3 protease with the NS5A/5B substrate is presented.

Quantum theory, Quantum mechanics, Acylation, Hepatitis C virus, Substrates (Biochemistry)

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An initio QM/MM modeling of the hydroxylation step in p-Hydroxybenzoate hydroxylase

Article Abstract:

The p-Hydroxybenzoate hydroxylase enzyme is the model for the flavin dependent mono-oxygenases. Ab inito calculations, which are used in the hydroxylation process, are explained.

Enzyme synthesis, Hydroxylases, Hydroxybenzoic acids

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