Ab initio method Amino acids Anaerobic conditions Aromatic alcohols Aromatic compounds Aromatic thiol Article Bioinformatics Electron transitions Free energy Free radical reactions Free radicals Hydration free energies Hydrogen bonds Linear-response theory Manganese Mechanistic analysis Mn porphyrins Molecules Monte Carlo methods One-electron reduction potentials Physiological condition Physiology Potential sources Proton coupled electron transfers Quantum theory Quantum-mechanical calculation Redox potentials Redox reactions Reduction