• Publications
  • Influence
How Can Methanol Dehydrogenase from Methylacidiphilum fumariolicum Work with the Alien CeIII Ion in the Active Center? A Theoretical Study.
Lanthanides are an example of nonbiogenic metal species and have been widely used in crystallographic and spectroscopic studies to probe Mg2+ /Ca2+ binding sites in metalloproteins by replacing theExpand
  • 24
Oenin and Quercetin Copigmentation: Highlights From Density Functional Theory
Making use of anthocyanin copigmentation, it is possible to effectively improve color quality and stability of red wines and other foods. This can be done by selecting strong copigments, but a 1-foldExpand
  • 6
  • PDF
Reaction Mechanism of Low-Spin Iron(III)- and Cobalt(III)-Containing Nitrile Hydratases: A Quantum Mechanics Investigation.
To elucidate the catalytic mechanism of cobalt(III)-benzonitrile and iron(III)--pivalonitrile hydratases, we have performed at density functional level a study using the cluster model approach.Expand
  • 7
On the Inhibition Mechanism of Glutathione Transferase P1 by Piperlongumine. Insight From Theory
Piperlongumine (PL) is an anticancer compound whose activity is related to the inhibition of human glutathione transferase of pi class (GSTP1) overexpressed in cancerous tumors and implicated in theExpand
  • 6
  • PDF
Antioxidant Properties of the Vam3 Derivative of Resveratrol
A considerable number of studies has shown that many constituents of foods derived from plants are effective and safe antioxidants. This explains the growing interest in natural antioxidants in foodExpand
  • 2
  • PDF
How Metal Coordination in the Ca-, Ce-, and Eu-Containing Methanol Dehydrogenase Enzymes Can Influence the Catalysis: A Theoretical Point of View
Methanol dehydrogenase (MDH) enzymes are quinoproteins that require calcium or magnesium ion as well as pyrroloquinoline quinone as a cofactor for activity in the oxidation of methanol toExpand
  • 3
QM Cluster or QM/MM in Computational Enzymology: The Test Case of LigW-Decarboxylase
The catalytic mechanism of the decarboxylation of 5-carboxyvanillate by LigW producing vanillic acid has been studied by using QM cluster and hybrid QM/MM methodologies. In the QM cluster model, theExpand
  • 5
  • PDF
Oenin/Syringic Acid Copigmentation: Insights From a Theoretical Study
On the basis of the dispersion-corrected density functional theory, a computational model is proposed to describe the oenin/syringic acid copigmentation and to explore the non-covalent interactionExpand
  • 3
  • PDF
How the lanthanide ions affect the addition-elimination step of methanol dehydrogenases.
The widespread XoxF, a recently discovered methanol dehydrogenase enzyme used by methylotrophic bacteria to oxidize methanol for carbon and energy, requires lanthanide ions for its activity. ThisExpand
  • 2
Why hydroxy-proline improves the catalytic power of the peptidoglycan N-deacetylase enzyme: insight from theory.
Nature exploits different strategies for enhancing the catalytic activity of enzymes, often resorting to producing beneficial mutations. The case of post-translational proline hydroxylation mutationExpand
  • 2