Iron Hydroperoxide Intermediate in Superoxide Reductase: Protonation or Dissociation First? MM Dynamics and QM/MM Metadynamics Study.

David, Rolf

Iron Hydroperoxide Intermediate in Superoxide Reductase: Protonation or Dissociation First? MM Dynamics and QM/MM Metadynamics Study. [electronic resource] - Journal of chemical theory and computation Jun 2017 - 2987-3004 p. digital

Publication Type: Journal Article

1549-9626

10.1021/acs.jctc.7b00126 doi


Catalytic Domain
Ferric Compounds--metabolism
Hydrogen Bonding
Hydrogen Peroxide--chemistry
Molecular Dynamics Simulation
Oxidoreductases--chemistry
Proteobacteria--enzymology
Protons
Quantum Theory
Thermodynamics