Listar por autoría "6b7ee591-3a9b-4bf9-a5ce-5fe4392a2512"
Mostrando ítems 21-40 de 41
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Predicting an improvement of secondary catalytic activity of promiscuos isochorismate pyruvate pyase by computational design
Martí Forés, Sergio; Andres, Juan; Moliner, Vicent; Silla, Estanislao; Tuñón, Iñaki; Bertrán, Juan American Chemical Society (2008)Improvement of the secondary catalytic activity of promiscuous enzymes can be guided by computational protein engineering. This methodology has been applied to isochorismate pyruvate lyase (IPL) that catalyzes isochorismate ... -
Protein Conformational Landscapes and Catalysis. Influence of Active Site Conformations in the Reaction Catalyzed by L-Lactate Dehydrogenase
Świderek, Katarzyna; Tuñón, Iñaki; Martí Forés, Sergio; Moliner, Vicent ACS Publications (2015)In the past decade, L-Lactate Dehydrogenase (LDH) has become an extremely useful marker in both clinical diagnosis and in monitoring the course of many human diseases. It has been assumed since the 1980s that the full ... -
Puesta en marcha de plan de actuación en respuesta a prescripciones eur- ace® para la formación y evaluación de competencias transversales en las ingenierías del ámbito industrial de la Universitat Jaume I
Alfonso, j. Carlos; Balaguer, Pedro; Beltrán Porcar, Vicente; Bovea, María D; Chiralt, Cristina; Colomer Mendoza, Francisco José; Gozalbo Nebot, Ana; Hernandez, Leonor; Ibáñez Usach, Carmen; Iserte, Sergio; Juliá Bolívar, José Enrique; Llopis, Rodrigo; Martí Forés, Sergio; Martínez-León, Lluís; Martínez-Rodrigo, María D.; Orts Tarí, María José; Piquer, Ana; Recatalá Ballester, Gabriel; Romero Pérez, Julio Ariel; Sánchez García-Vacas, Daniel; Sanchez-Marin, Francisco; Sánchez-Vilches, Enrique; Mondragon, Rosa Publicacions de la Universitat Jaume I (2017-11-09)Los grados en ingenierías del ámbito industrial de la Universitat Jaume I (Grado en Ingeniería en Tecnologías Industriales, Ingeniería Mecánica, Ingeniería Eléctrica e Ingeniería Química) han participado recientemente ... -
QM/MM modeling of the hydroxylation of the androstenedione substrate catalyzed by cytochrome P450 aromatase (CYP19A1)
Viciano Gonzalo, Ignacio; Castillo, Raquel; Martí Forés, Sergio Wiley (2015-09)CYP19A1 aromatase is a member of the Cytochrome P450 family of hemeproteins, and is the enzyme responsible for the final step of the androgens conversion into the corresponding estrogens, via a three-step oxidative process. ... -
QM/MM study of thymidylate synthase: enzymatic motions and the temperature dependence of the rate limiting step
Kanaan Izquierdo, Natalia; Martí Forés, Sergio; Moliner, Vicent; Kohen, Amnon American Chemical Society (2009)Thymidylate synthase (TS) is an enzyme that catalyzes a complex cascade of reactions. A theoretical study of the reduction of an exocyclic methylene intermediate by hydride transfer from the 6S position of 5,6,7,8-tetrahydrofolate ... -
QM/MM Theoretical Studies of a de Novo Retro-Aldolase Design
De Raffele, Daria; Martí Forés, Sergio; Moliner, Vicent American Chemical Society (2019)The design of innovative enzymes is a standing goal to obtain original specific catalysts to work under mild conditions of temperature and pressure. Attempts to get artificial enzymes become particularly difficult when the ... -
Quantum Mechanical/Molecular Mechanical Molecular Dynamics Simulation of Wild-Type and Seven Mutants of CpNagJ in Complex with PUGNAc
Lameira, Jerônimo; Nahum Alves, Cláudio; Moliner, Vicent; Martí Forés, Sergio; Castillo, Raquel; Tuñón, Iñaki American Chemical Society (2010)The enzyme O-glycoprotein 2-acetamino-2-deoxy-β-d-glucopyranosidase (O-GlcNAcase) is responsible for the removal of N-acetylglucosamine moieties from 2-acetamido-2-deoxy-β-d-glucopyranose (O-GlcNAc) residues of serine/threonine ... -
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 ... -
Role of Solvent on Nonenzymatic Peptide Bond Formation Mechanisms and Kinetic Isotope Effects
Świderek, Katarzyna; Tuñón, Iñaki; Martí Forés, Sergio; Moliner, Vicent; Bertrán, Juan American Chemical Society (2013)Based on the hypothesis that similar mechanisms are involved in the peptide bond formation in aqueous solution and in the ribosome, the aminolysis of esters in aqueous solution has been the subject of numerous studies as ... -
Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates
García Meseguer, Rafael; Martí Forés, Sergio; Ruiz-Pernía, José Javier; Moliner, Vicent; Tuñón, Iñaki Nature Publishing Group (2013)Conformational changes drive the protein through the catalytic cycle allowing, for example, substrate binding or product release. However, the impact of protein motions in the chemical step is a very controversial issue. ... -
The catalytic mechanism of glyceraldehyde 3-phosphate dehydrogenase from Trypanosoma cruzi elucidated via the QM/MM approach
Reis, Mauro; Nahum Alves, Cláudio; Lameira, Jerônimo; Tuñón, Iñaki; Martí Forés, Sergio; Moliner, Vicent Royal Society of Chemistry (2013)Glyceraldehyde-3-phosphate dehydrogenase (GAPDH) has been identified as a key enzyme involved in glycolysis processes for energy production in the Trypanosoma cruzi parasite. This enzyme catalyses the oxidative phosphorylation ... -
The effect of MM polarization on the QM/MM transition state stabilization: application to chorismate mutase
Illingworth, C .J. R.; Parkes, K. E.; Snell, C. R.; Martí Forés, Sergio; Moliner, Vicent; Reynolds, C. A. Taylor & Francis (2008)Hybrid quantum mechanics / molecular mechanics (QM/MM) calculations provide a mechanism for studying enzyme catalysed reactions at the molecular level. Here, through applications on the chorismate to prephenate rearrangement ... -
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 QM/MM studies of enzymatic pericyclic reactions
Martí Forés, Sergio; Andres, Juan; Moliner, Vicent; Silla, Estanislao; Tuñón, Iñaki; Bertrán, Juan International Association of Scientists in the Interdisciplinary Areas (2010-03)The chorismate to prephenate enzyme catalyzed reaction has been used in this review as the conduit to show different theoretical approaches that have been used over the years in our laboratory to explain its molecular ... -
Theoretical studies of HIV-1 reverse transcriptase inhibition
Świderek, Katarzyna; Martí Forés, Sergio; Moliner, Vicent Royal Society of Chemistry (2012)Computational methods for accurately calculating the binding affinity of a ligand for a protein play a pivotal role in rational drug design. We herein present a theoretical study of the binding of five different ligands ... -
Theoretical Studies on Mechanism of Inactivation of Kanamycin A by 4′-O-Nucleotidyltransferase
Martí Forés, Sergio; Bastida, Agatha; Świderek, Katarzyna Frontiers Media (2019-01-29)This work is focused on mechanistic studies of the transfer of an adenylyl group (Adenoside-5′-monophosfate) from adenosine 5′-triphosphate (ATP) to a OH-4′ hydroxyl group of an antibiotic. Using hybrid quantum ... -
Theoretical Study of Catalytic Efficiency of a Diels–Alderase Catalytic Antibody: An Indirect Effect Produced During the Maturation Process
Martí Forés, Sergio; Andres, Juan; Moliner, Vicent; Silla, Estanislao Wiley (2008-01)The Diels–Alder reaction is one of the most important and versatile transformations available to organic chemists for the construction of complex natural products, therapeutics agents, and synthetic materials. Given the ... -
Theoretical study of primary reaction of Pseudozyma antarctica lipase B as the starting point to understand its promiscuity
Świderek, Katarzyna; Martí Forés, Sergio; Moliner, Vicent ACS Publications (2013-12-19)Pseudozyma antarctica lipase B (PALB) is a serine hydrolase that catalyzes the hydrolysis of carboxylic acid esters in aqueous medium but it has also shown catalytic activity for a plethora of reactions. This promiscuous ... -
Theoretical Study of the Mechanism of Exemestane Hydroxylation Catalyzed by Human Aromatase Enzyme
Viciano Gonzalo, Ignacio; Martí Forés, Sergio ACS (2016-03)Human aromatase (CYP19A1) aromatizes the androgens to form estrogens via a three-step oxidative process. The estrogens are necessary in humans, mainly in women, because of the role they play in sexual and reproductive ... -
Theoretical study of the temperature dependence of dynamic effects in thymidylate synthase
Kanaan Izquierdo, Natalia; Roca, Maite; Tuñón, Iñaki; Martí Forés, Sergio; Moliner, Vicent Royal Society of Chemistry (2010)A theoretical study of the temperature dependence of dynamic effects in the rate limiting step of the reaction catalyzed by thymidylate synthase is presented in this paper. From hybrid Quantum Mechanics/Molecular Mechanics ...