Listar por autoría "27736eda-295e-4bcf-9e71-658a3123d967"
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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 ... -
Covalent Inhibition of the Human 20S Proteasome with Homobelactosin C Inquired by QM/MM Studies
Serrano Aparicio, Natalia; Ferrer, Silvia; Świderek, Katarzyna MDPI (2022)20S proteasome is a main player in the protein degradation pathway in the cytosol, thus intervening in multiple pivotal cellular processes. Over the years the proteasome has emerged as a crucial target for the treatment ... -
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 ... -
Understanding the different activities of highly promiscuous MbtI by computational methods
Ferrer, Silvia; Martí Forés, Sergio; Moliner, Vicent; Tuñón, Iñaki; Bertrán, Juan Royal Society of Chemistry (2012)Salicylate synthase from Mycobacterium tuberculosis, MbtI, is a highly promiscuous Mg2+ dependent enzyme with up to four distinct activities detected in vitro: isochorismate synthase (IS), isochorismate pyruvate lyase ...