Listar por autoría "852f1aec-61a1-487a-ac49-0550cda5fc34"
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Investigation of the Hydroxylation Mechanism of Noncoupled Copper Oxygenases by Ab Initio Molecular Dynamics Simulations
Meliá, Conchín; Ferrer, Silvia; Rezác, Jan; Parisel, Olivier; Reinaud, Olivia; Moliner, Vicent; de la LANDE, Aurélien Wiley (2013-11-20)In Nature, the family of copper monooxygenases comprised of peptidylglycine α-hydroxylating monooxygenase (PHM), dopamine β-monooxygenase (DβM), and tyramine β-monooxygenase (TβM) is known to perform dioxygen-dependent ... -
Theoretical Exploration of the Oxidative Properties of a [(trenMe1)CuO2]+ Adduct Relevant to Copper Monooxygenase Enzymes: Insights into Competitive Dehydrogenation versus Hydroxylation Reaction Pathways
de la LANDE, Aurélien; Parisel, Olivier; Gérard, Hélène; Moliner, Vicent; Reinaud, Olivia Wiley (2008-07)Singlet and triplet H-transfer reaction paths from CH and NH bonds were examined by means of DFT and spin-flip TD-DFT computations on the [(trenMe1)CuO2]+ adduct. The singlet energy surfaces allow its evolution towards ...