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Comparative 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:googlescopusA computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack
ArticleAbstract: In the present work, the fast amide bond cleavage of [3-((1R,5S,7s)-3-azabicyclo[3.3.1]nonane-7-carbPalabras claves:amide bond cleavage, Density functional calculations, intramolecular catalysis, reaction mechanism, unconstrained amidesAutores:Fernando Javier Torres, Jose R. Mora, Luis Rincon, Sebastian Cuesta, Vladimir RodríguezFuentes:googlescopusA theoretical and experimental study on the potential luminescent and biological activities of diaminodicyanoquinodimethane derivatives
ArticleAbstract: Recently, several studies have demonstrated that diaminodicyanoquinone derivatives (DADQs) could prePalabras claves:Fluorescence, Luminescence, quantum yield, Quinones, TD-DFTAutores:Edison Rafael Jiménez, Fernando Javier Torres, Hortensia Rodriguez Cabrera, Manuel Caetano, Santiago Nelson Vispo, Terencio T.Fuentes:scopusEffect of the nucleophile’s nature on chloroacetanilide herbicides cleavage reaction mechanism. A dft study
ArticleAbstract: In this study, the degradation mechanism of chloroacetanilide herbicides in the presence of four difPalabras claves:Chloroacetanilide herbicides, DFT calculations, Electronic flux, Nucleophilic substitution, Reaction forceAutores:Fernando Javier Torres, José Luis Paz, Jose R. Mora, Luis Rincon, Marquez E.A., Sebastian CuestaFuentes:googlescopusDiscovering key residues of dengue virus NS2b-NS3-protease: New binding sites for antiviral inhibitors design
ArticleAbstract: The NS2B-NS3 protease is essential for the Dengue Virus (DENV) replication process. This complex conPalabras claves:Bindability sites, Computational alanine scanning mutagenesis, Dengue Virus, DENV NS2b-NS3 protease, Machine learning, Multilayer Perceptron, Protease inhibitorAutores:D. Mollocana, Daniel Aguilera-Pesantes, Fernando Javier Torres, L. E. Robayo, Miguel Angel Méndez, P. E. Méndez, Yovani Marrero-PonceFuentes:scopusInteraction of the new inhibitor paxlovid (PF-07321332) and ivermectin with the monomer of the main protease SARS-CoV-2: A volumetric study based on molecular dynamics, elastic networks, classical thermodynamics and SPT
ArticleAbstract: The COVID-19 pandemic has accelerated the study of drugs, most notably ivermectin and more recentlyPalabras claves:ANM, covid-19, GNM, Volume fluctuation, Volume Molar, VoronoiAutores:Alvarado Y.J., Fernando Javier Torres, González-Paz L.A., Hurtado-León M.L., Jeffreys L.N., Joan Vera-Villalobos, José Luis Paz, Loroño M.A., Lossada C.A., Olivarez Y., Vera E., Vivas A.Fuentes:scopusUnderstanding the role of Zn<sup>2+</sup> in the hydrolysis of glycylserine: a mechanistic study by using density functional theory
ArticleAbstract: The hydrolysis mechanism of glycylserine in the presence of Zn2+ was theoretically studied by meansPalabras claves:Glycylserine, Hydrolysis, peptide bond, Transition stateAutores:Fernando Javier Torres, Jose R. Mora, Luis Rincon, Nuñez O.Fuentes:googlescopusTensor Algebra-based Geometrical (3D) Biomacro-Molecular Descriptors for Protein Research: Theory, Applications and Comparison with other Methods
ArticleAbstract: In this report, a new type of tridimensional (3D) biomacro-molecular descriptors for proteins are prPalabras claves:Autores:César R. García-Jacas, Enrique Terán, Ernesto Contreras-Torres, Fernando Javier Torres, Julio E. Terán, Vivas-Reyes R., Yovani Marrero-PonceFuentes:scopusTheoretical analysis of C–F bond cleavage mediated by cob[I]alamin-based structures
ArticleAbstract: In the present work, C–F bond cleavage mediated by the super-reduced form of cobalamin (i.e., CoICblPalabras claves:Cob[I]alamin, DFT, Halocarbons, Reductive dehalogenationAutores:Cortés-Arriagada D., Fernando Javier Torres, Jose R. Mora, Luis Rincon, Mereau R., Toro-Labbe A.Fuentes:googlescopusTheoretical investigation of the mechanism for the reductive dehalogenation of methyl halides mediated by the Co<sup>I</sup>-based compounds cobalamin and cobaloxime
ArticleAbstract: Theoretical calculations focusing on the cleavage of the C–X bond in methyl halides (CH3X; X = Cl, BPalabras claves:Cobalt complexes, DFT, Organohalides, Reductive dehalogenationAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Julio E. Terán, Luis RinconFuentes:scopus