Listar por autoría "f75a0481-3619-4a4c-b9db-46321d0c3d35"
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Computational study on hydrolysis of Cefotaxime in gas phase and in aqueous solution
Meliá, Conchín; Ferrer, Silvia; Moliner, Vicent; Tuñón, Iñaki; Beltrán, Juan Wiley-Blackwell (2012)We are presenting a theoretical study of the hydrolysis of a β-lactam antibiotic in gas phase and in aqueous solution by means of hybrid quantum mechanics/molecular mechanics potentials. After exploring the potential energy ... -
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 studies of the hydrolysis of antibiotics catalyzed by a metallo-B-lactamase
Meliá, Conchín; Ferrer Castillo, Silvia; Moliner, Vicent; Bertrán, Juan Elsevier (2015-09-15)In this paper, hybrid QM/MM molecular dynamics (MD) simulations have been performed to explore the mechanisms of hydrolysis of two antibiotics, Imipenen (IMI), an antibiotic belonging to the subgroup of carbapenems, and ...