Catalytic Mechanism of Salicylate Dioxygenase: QM/MM Simulations Reveal the Origin of Unexpected Regioselectivity of the Ring Cleavage. Chem. Eur. J., (23):8949–8962, 2017. [PUMA: reaction theoretische stuttgart metalloenzymes, dioxygen, chemie kaestner from:alexanderdenzel kästner non-heme, mechanism dioxygenase, theochem] URL