Listar por autoría "9ad31fb8-b9fe-4928-bbb0-292e425fca40"
Mostrando ítems 1-6 de 6
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Diseño computacional de catalizadores biológicos
Martí Forés, Sergio; Moliner, Vicent; Andres, Juan; Roca, Maite; López Canut, Violeta; Silla, Estanislao; Tuñón, Iñaki; Bertrán, Juan Real Sociedad Española de Química (2011)Enzymes are a source of inspiration for the design of new and powerful industrial catalysts able to work, in principle, in mild conditions of pressure, temperature and solvents. The Transition State of the reaction is the ... -
Hydrolysis of Phosphotriesters: A Theoretical Analysis of the Enzymatic and Solution Mechanisms
López Canut, Violeta; Ruiz-Pernía, José Javier; Castillo, Raquel; Moliner, Vicent; Tuñón, Iñaki Wiley (2012-07)A theoretical study on the alkaline hydrolysis of paraoxon, one of the most popular organophosphorus pesticides, in aqueous solution and in the active site of Pseudomonas diminuta phosphotriesterase (PTE) is presented. ... -
Promiscuity in alkaline phosphatase superfamily: unraveling evolution through molecular simulations
Moliner, Vicent; Roca, Maite; Bertrán, Juan; Tuñón, Iñaki; López Canut, Violeta American Chemical Society (2011-08)We here present a theoretical study of the alkaline hydrolysis of a phosphodiester (methyl p-nitrophenyl phosphate or MpNPP) in the active site of Escherichia coli alkaline phosphatase (AP), a monoesterase that also presents ... -
Theoretical modeling of the reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase
López Canut, Violeta; Martí Forés, Sergio; Bertrán, Juan; Moliner, Vicent; Tuñón, Iñaki American Chemical Society (2009)The reaction mechanism of phosphate monoester hydrolysis in alkaline phosphatase is analyzed by means of hybrid QM/MM simulations. A recently developed semiempirical Hamiltonian, AM1/d-PhoT, which takes into account the d ... -
Theoretical Modeling on the Reaction Mechanism of p-Nitrophenylmethylphosphate Alkaline Hydrolysis and its Kinetic Isotope Effects
López Canut, Violeta; Ruiz-Pernía, José Javier; Tuñón, Iñaki; Ferrer Castillo, Silvia; Moliner, Vicent American Chemical Society (2009)We have studied the alkaline hydrolysis of p-nitrophenylmethylphosphate (p-NPmP) in aqueous solution by means of polarizable continuum models and by hybrid quantum-mechanical/molecular-mechanical (QM/MM) methods. The ... -
Theoretical Study of Phosphodiester Hydrolysis in Nucleotide Pyrophosphatase/Phosphodiesterase. Environmental Effects on the Reaction Mechanism
López Canut, Violeta; Roca, Maite; Bertrán, Juan; Moliner, Vicent; Tuñón, Iñaki American Chemical Society (2010)We here present a theoretical study of the alkaline hydrolysis of methyl p-nitrophenyl phosphate (MpNPP−) in aqueous solution and in the active site of nucleotide pyrophosphatase/phosphodiesterase (NPP). The analysis of ...