• Common Reactivity and Properties of Heme Peroxidases: A DFT Study of Their Origin 

      Ramos, Daniel R.; Furtmüller, Paul G.; Obinger, Christian; Peña-Gallego, Ángeles; Pérez-Juste, Ignacio; Santaballa, J. Arturo (MDPI, 2023-01-28)
      [Abstract] Electronic structure calculations using the density-functional theory (DFT) have been performed to analyse the effect of water molecules and protonation on the heme group of peroxidases in different redox (ferric, ...
    • Effect of Ionizing Radiation on Human Myeloperoxidase: Reaction With Hydrated Electrons 

      Ramos, Daniel R.; Fernández-Pérez, María-Isabel; Furtmüller, Paul G.; Obinger, Christian; García-Dopico, María-Victoria; Santaballa, J. Arturo; Canle, Moisés (Elsevier, 2021-11-27)
      [Abstract] Myeloperoxidase (MPO) is a myeloid-lineage restricted enzyme largely expressed in the azurophilic granules of neutrophils. It catalyses the formation of reactive oxygen species, mainly hypochlorous acid, ...