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

• Hauptverfasser: Daniel R. Ramos (Verfasst von), Paul G. Furtmüller (Verfasst von), Christian Obinger (Verfasst von), Ángeles Peña-Gallego (Verfasst von), Ignacio Pérez-Juste (Verfasst von), J. Arturo Santaballa (Verfasst von)
• Format: Buch
• Veröffentlicht: MDPI AG, 2023-01-01T00:00:00Z.
• Schlagworte: article
• Online-Zugang: Connect to this object online.

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, ferrous, compounds I and II) and spin states. Shared geometries, spectroscopic propert...