The flexibility of carboxylate ligands in methane monooxygenase and ribonucleotide reductase: A density functional study

Article Abstract:

Quantum chemical methods are used to investigate 1,2-carboxylate shift and the monodentate to bidentate rearrangement of terminal carboxylate ligands in the reduced forms of methane monooxygenase (MMOH) and the R2 subunit of ribonucleotide reductase (R2). Results lead to the conclusions that the carboxylate ligands of dinuclear complexes, such as MMOH(sub red) and R2(sub red) are flexible and in good agreement with the available experimental data.

Analysis, Usage, Oxidases, Ribonucleotides, Density functionals, Density functional theory, Chemical properties, Carboxyl group

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Does the active site of mammalian gluthathione peroxidase (GPx) contain water molecules? An ONIOM study

Article Abstract:

The study of active site of mammalian gluthathione peroxidase is done including protein/active site interactions and using the two-layer ONIOM (QM: MM) method. The errors of the optimized structures can be improved when the full model complemented with two water molecules is considered indicating the existence of two missing water molecules at the active site of the mammalian GPx, which could be critical for the catalytic activity.

Science & research, Research, Quantum theory, Quantum mechanics, Peroxidase

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