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Classical QSAR and docking simulation of 4-pyridone derivatives for their antimalarial activity
ArticleAbstract: In this work, the minimum energy structures of 22 4-pyridone derivatives have been optimized at DensPalabras claves:Computational study, DFT, Molecular descriptors, Nitrogen compoundsAutores:Alcázar J.J., Flores-Sumoza M., Jose R. Mora, Lezama J., Marquez E.A., Puello-Polo E.Fuentes:googlescopusAbsorptive and dispersive responses in a two-level molecule with vibronic coupling: Permanent dipole moments effects
ArticleAbstract: Profiles of the nonlinear optical properties of a two-level system interacting with a thermal reservPalabras claves:Four wave mixing, Intramolecular coupling, Nonlinear optical properties, Permanent dipole momentsAutores:Alvarado Y.J., Garrido Schaeffer A., González-Paz L.A., Joan R. Vera V., Joan Vera-Villalobos, José Luis Paz, Jose R. Mora, Loroño M.A., Marquez E.A.Fuentes:googlescopusDFT and ab-initio study on the mechanism of the gas-phase elimination kinetics of 1-chloro-3-methylbut-2-ene and 3-chloro-3-methylbut-1-ene and their isomerization
Conference ObjectAbstract: The mechanisms of the gas-phase elimination kinetics of 1-chloro-3-methylbut-2-ene and 3-chloro-3-mePalabras claves:1-chloro-3-methylbut-2-ene, 3-chloro-3-methylbut-1-ene, ab initio and DFT theory, Gas-phase elimination, kinetics, mechanismAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Lezama J., Marquez E.A.Fuentes:googlescopusDFT studies of homogeneous catalysis in the gas phase: Dehydration kinetics of several tertiary alcohols with hydrogen chloride
Conference ObjectAbstract: The mechanisms for the acid-catalyzed gas-phase dehydration of the tertiary alcohols 2-methyl-2-propPalabras claves:DFT calculations, Gas-phase kinetics, mechanism, tertiary alcoholsAutores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Loroño M.A., Marquez D., Marquez E.A.Fuentes:googlescopusIn Silico Searching for Alternative Lead Compounds to Treat Type 2 Diabetes through a QSAR and Molecular Dynamics Study
ArticleAbstract: Free fatty acid receptor 1 (FFA1) stimulates insulin secretion in pancreatic β-cells. An advantage oPalabras claves:Agonits of FFA1, Free fatty acid receptor 1, Molecular docking, molecular dynamics, Type 2 DiabetesAutores:José Luis Paz, Jose R. Mora, Kaunas R., Luis Calle, Marquez E.A., Nicolás Cabrera, Sebastian CuestaFuentes:scopusSolvent randomness and intramolecular considerations of optical responses in four-wave mixing
ArticleAbstract: We determined the optical profiles of a molecular system coupled with a thermal bath in presence ofPalabras claves:Cumulant expansions, intramolecular, optical responses, vibronicAutores:Alvarado Y.J., González-Paz L.A., Joan R. Vera V., Joan Vera-Villalobos, José Luis Paz, Jose R. Mora, Loroño M.A., Marquez E.A., Patricio Javier Espinoza-MonteroFuentes:googlescopusTheoretical study of methoxy group influence in the gas-phase elimination kinetics of methoxyalkyl chlorides
ArticleAbstract: The unimolecular gas-phase elimination kinetics of 2-methoxy-1- chloroethane, 3-methoxy-1-chloropropPalabras claves:2-methoxy-1-chloroethane 3-methoxy-1-chloropropane, 4-methoxyl-1- chloroburane, DFT calculations, Gas-phase elimination, kineticsAutores:Brea O., Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Loroño M.A., Marquez E.A.Fuentes:googlescopusTheoretical study of neighboring carbonyl group participation in the elimination kinetics of chloroketones in the gas phase
ArticleAbstract: The gas-phase elimination of kinetics 4-chlorobutan-2-one, 5-chloropentan-2-one, and 4-chloro-1-phenPalabras claves:4-chlorobutan-2-one, 5-chloropentan-2-one and 4-chloro-1-phenylbutan-1-one, DFT and MP2 calculations, Gas-phase eliminationAutores:Chuchania G., Córdova-Sintjago T.C., Escalante L., Jose R. Mora, Lezama J., Marquez E.A.Fuentes:googlescopusTheoretical study of the mechanism for the gas-phase pyrolysis kinetics of 2-methylbenzyl chloride
ArticleAbstract: The study of the kinetics and mechanism of dehydrochlorination reaction of 2-methyl benzyl chloridePalabras claves:Autores:Chuchania G., Córdova-Sintjago T.C., Jose R. Mora, Marquez E.A.Fuentes:scopusMolecular modeling studies of bromopyrrole alkaloids as potential antimalarial compounds: a DFT approach
ArticleAbstract: The World Health Organization has reported about 214 million new cases of malaria with about 438,000Palabras claves:Antimalarial, Computational study, DFT, HOMO, Nitrogen compounds, QSARAutores:Flores M.C., Jose R. Mora, Marquez E.A.Fuentes:googlescopus