Mostrando 10 resultados de: 115
Publisher
Journal of Physical Organic Chemistry(15)
Molecular Physics(8)
International Journal of Quantum Chemistry(7)
Computational and Theoretical Chemistry(6)
Journal of Physical Chemistry A(6)
Área temáticas
Química física(67)
Química analítica(46)
Química orgánica(43)
Química inorgánica(25)
Farmacología y terapéutica(11)
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:googlescopusCombined experimental and theoretical studies of the elimination kinetic of 2-methoxytetrahydropyran in the gas phase
ArticleAbstract: The products formed in 2-methoxytetrahydropyran elimination reaction in the gas phase are 3, 4-dihydPalabras claves:2-methoxytetrahydropyran, DFT calculations, Gas-phase elimination, kineticsAutores:Chuchania G., Córdova-Sintjago T.C., Dominguez R.M., Jose R. Mora, Marquez E.A., Rosas F.Fuentes:googlescopusComparative study of the nucleophilic attack step in the proteases catalytic activity: A theoretical study
ArticleAbstract: The nucleophilic attack step of the hydrolysis reaction mechanism of the glycine-glycine peptide bonPalabras claves:enzymatic catalysis, mechanism, Metalloproteases, Proteolysis, Transition stateAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis Rincon, Sebastian CuestaFuentes:googlescopusComparison of bioethanol production of starches from different andean tubers
ArticleAbstract: Bioethanol from starchy biomass represents 60% of the global generation. In Ecuador, there is an annPalabras claves:Autores:Carolina Andino, Daniela Almeida Streitwieser, Daniela Oña, Fernando A. Larrea, José F. Álvarez-Barreto, Jose R. Mora, Melany Benalcazar, Sebastián SalazarFuentes:scopusComplex Networks Analyses of Antibiofilm Peptides: An Emerging Tool for Next-Generation Antimicrobials’ Discovery
ArticleAbstract: Microbial biofilms cause several environmental and industrial issues, even affecting human health. APalabras claves:antibiofilm peptide, centrality measure, chemical space, Complex network, motif discovery, StarPep toolboxAutores:Agüero-Chapin G., Antunes A., César H. Zambrano, Ernesto Contreras-Torres, Jose R. Mora, Martinez-Rios F.O., Noel Perez, Valdés-Martiní J.R., Yovani Marrero-PonceFuentes:scopusComputational Molecular Modeling of Pin1 Inhibition Activity of Quinazoline, Benzophenone, and Pyrimidine Derivatives
ArticleAbstract: Pin1 (peptidyl-prolyl cis-trans isomerase NIMA-interacting 1) is directly involved in cancer cell-cyPalabras claves:Autores:Jose R. Mora, Marquez E.A., Nicolás CabreraFuentes:scopusComputational molecular modelling of N-cinnamoyl and hydroxycinnamoyl amides as potential α-glucosidase inhibitors
ArticleAbstract: In the present work, a molecular modelling has been performed on a total of 17 cinnamic acids, derivPalabras claves:3D-QSAR, Computational Modelling, DFT, Multi-linear algebraic maps, α-Glucosidases inhibitionAutores:Jose R. Mora, Luis Calle, Marquez E.A.Fuentes:scopusBismuth Oxyhalide-Based Materials (BiOX: X = Cl, Br, I) and Their Application in Photoelectrocatalytic Degradation of Organic Pollutants in Water: A Review
ReviewAbstract: An important target of photoelectrocatalysis (PEC) technology is the development of semiconductor-baPalabras claves:bismuth oxyhalide, Organic pollutants, Photoelectrocatalysis, visible-light, Water treatmentAutores:G. Xavier Castillo-Cabrera, Jose R. Mora, Milton H. Villacís-García, Patricio Javier Espinoza-Montero, Paulina Alulema-PullupaxiFuentes:googlescopusAn approach to measure the impact of scientific regional journals: The latindex case
ArticleAbstract: This work propose a way to measure the impact of Latin American journals by merging information fromPalabras claves:Google Scholar Metrics, Impact journal ranking, Impact of scientific journals, Journal citation reportsAutores:Geovanny Javier Páez, José Luis Paz, Jose R. Mora, Luis A. Celi, Oscar E. Camacho, Samaria MuñozFuentes:scopusA DFT study of hydrogen and methane activation by B(C<inf>6</inf>F<inf>5</inf>)<inf>3</inf>/P(t-Bu)<inf>3</inf> and Al(C<inf>6</inf>F<inf>5</inf>)<inf>3</inf>/P(t-Bu)<inf>3</inf> frustrated Lewis pairs
ArticleAbstract: This contribution presents a computational study aimed at understanding factors affecting barriers aPalabras claves:Frustrated Lewis pairs, Hydrogen activation, Many body decomposition analysis, Methane activation, Reaction forceAutores:Jose R. Mora, Luis Rincon, Marcos Becerra, Misael Real-Enriquez, Toro-Labbe A., Villegas-Escobar N.Fuentes:scopus