Browsing UJI: Investigación by Author "54ca8e9a-9604-4703-8877-ca6d8fa3015d"
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Dioxygen Activation by Mononuclear Copper Enzymes: Insights from a Tripodal Ligand Mimicking Their CuM Coordination Sphere
de la LANDE, Aurélien; Salahub, Dennis; Moliner, Vicent; Gérard, Hélène; Piquemal, Jean-Philip; Parisel, Olivier American Chemical Society (2009)A mononuclear cuprous complex is proposed as a novel in silico model for the CuM active site of noncoupled copper monooxygenases. To the best of our knowledge, it is one of the first biomimicking models that allows one to ... -
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 ... -
Singlet-triplet gaps in large multireference systems: spin-flip-driven alternatives for bioinorganic modelling
de la LANDE, Aurélien; Moliner, Vicent; Parisel, Olivier American Institute of Physics (2007-07)The proper description of low-spin states of open-shell systems, which are commonly encountered in the field of bioinorganic chemistry, rigorously requires using multireference ab initio methodologies. Such approaches are ... -
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 ...