Listar por autoría "1d9077e1-d1a5-4835-ae53-20ba152d2d35"
Mostrando ítems 1-10 de 10
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Computational Study of the Catalytic Mechanism of the Cruzain Cysteine Protease
Arafet Cruz, Kemel; Ferrer Castillo, Silvia; Moliner, Vicent American Chemical Society (2017)Cysteine proteases of the papain family are involved in many diseases, making them attractive targets for developing drugs. In this paper, different catalytic mechanisms of cruzain cysteine protease have been studied on ... -
Dynamic correlation networks in human peroxisome proliferator-activated receptor-γ nuclear receptor protein
Fidelak, Jeremy; Ferrer Castillo, Silvia; Oberlin, Michael; Moras, Dino; Dejaegere, Annick; Stote, Roland H. Springer-Verlag (2010)Peroxisome proliferator-activated receptor-γ nuclear receptor (PPAR-γ) belongs to the superfamily of nuclear receptor proteins that function as ligand-dependent transcription factors and plays a specific physiological role ... -
First Quantum Mechanics/Molecular Mechanics Studies of the Inhibition Mechanism of Cruzain by Peptidyl Halomethyl Ketones
Arafet Cruz, Kemel; Ferrer Castillo, Silvia; Moliner, Vicent ACS Publications (2015-05-12)Cruzain is a primary cysteine protease expressed by the protozoan parasite Trypanosoma cruzi during Chagas disease infection, and thus, the development of inhibitors of this protein is a promising target for designing ... -
Molecular mechanism of chorismate mutase activity of promiscuos MbtI
Andres, Juan; Ferrer Castillo, Silvia; Martí Forés, Sergio; Moliner, Vicent; Tuñón, Iñaki; Bertrán, Juan Springer (2010-06-15)Salicylate synthase from Mycobacterium tuberculosis, MbtI, initiates the biosynthesis of siderophores by converting chorismate to salicylate. Nevertheless, three more distinct activities for wild-type MbtI have been detected ... -
QM/MM Calculations Suggest a Novel Intermediate Following the Proton Abstraction Catalyzed by Thymidylate Synthase
Wang, Zhen; Ferrer Castillo, Silvia; Moliner, Vicent; Kohen, Amnon American Chemical Society (2013-03-07)The cleavage of covalent C–H bonds is one of the most energetically demanding, yet biologically essential, chemical transformations. Two C–H bond cleavages are involved in the reaction catalyzed by thymidylate synthase ... -
Quantum mechanics/molecular mechanics studies of the mechanism of cysteine protease inhibition by peptidyl-2,3-epoxyketones
Arafet Cruz, Kemel; Ferrer Castillo, Silvia; González, Florenci; Moliner, Vicent Royal Society of Chemistry (2017)Cysteine proteases are the most abundant proteases in parasitic protozoa and they are essential enzymes to the life cycle of several of them, thus becoming attractive therapeutic targets for the development of new ... -
Quantum Mechanics/Molecular Mechanics Studies of the Mechanism of Falcipain-2 Inhibition by the Epoxysuccinate E64
Arafet Cruz, Kemel; Ferrer Castillo, Silvia; Martí Forés, Sergio; Moliner, Vicent American Chemical Society (2014-05)Because of the increasing resistance of malaria parasites to antimalarial drugs, the lack of highly effective vaccines, and an inadequate control of mosquito vectors, the problem is growing, especially in the developing ... -
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 site-directed mutagenesis. The Asp168Ala mutant of L-Lactate Dehydrogenase
Moliner, Vicent; Ferrer Castillo, Silvia; Silla, Estanislao; Tuñón, Iñaki; Williams, Ian H. Royal Society (Gran Bretanya) (2008)The reduction of pyruvate to lactate catalyzed by the L-Lactate dehydrogenase has been studied in this paper by means of hybrid Quantum Mechanical / Molecular Mechanical simulations. A very flexible molecular model ... -
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 ...