Mostrando 10 resultados de: 17
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Journal of Molecular Structure(3)
Journal of Molecular Modeling(2)
Journal of Physical Chemistry A(2)
Molecular Physics(2)
Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials(1)
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:googlescopusCrystal Structure Analysis and Topological Study of Non-covalent Interactions in 2,2-Biimidazole:Salicylic Acid 2:1 Co-crystal
ArticleAbstract: Abstract: The 1:2 ratio salicylic acid/biimidazole co-crystal is studied in this work. I This compouPalabras claves:Crystal structure, DFT calculations, Hydrogen bonds, NCI analysisAutores:Almeida R., Atencio R., Bruno-Colmenarez J., Luis E. Seijas, Luis Rincon, Quintero M.Fuentes:scopusGlycosidic linkage conformation of methyl- α -mannopyranoside
ArticleAbstract: We study the preferred conformation of the glycosidic linkage of methyl- α -mannopyranoside in the gPalabras claves:Autores:Bergeron D.E., Coskuner O., Gonzalez C.A., Hudgens J.W., Luis RinconFuentes:googlescopusEffect 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:googlescopusMolecular mechanism for the denaturation of proteins by urea
ArticleAbstract: Understanding protein-solute interactions is one of the sizable challenges of protein chemistry; thePalabras claves:Autores:Almarza J., Bahsas A., Brito F., Luis RinconFuentes:googlescopusOn the energetic and structure of 2-piperidinic acid
Conference ObjectAbstract: In this paper we investigate, by means of ab initio (RHF) and density functional theory calculationsPalabras claves:2-Piperidinic acid, Ab initio calculation, Density functional theory calculations, Hydrogen bond, X-ray structureAutores:Almeida R., Bahsas A., Cuervo J., Delgado G.E., Luis Rincon, Mora A.J.Fuentes:googlescopusIdentification of active sites of biomolecules II: Saccharide and transition metal ion in aqueous solution
ArticleAbstract: We discuss the coordination mechanism of Fe III and methyl-a-mannopyranoside in aqueous solution usiPalabras claves:Autores:Bergeron D.E., Coskuner O., Gonzalez C.A., Hudgens J.W., Luis RinconFuentes:googlescopusIdentification of active sites of biomolecules. 1. Methyl-α- mannopyranoside and Fe<sup>III</sup>
ArticleAbstract: Car-Parrinello molecular dynamics (CPMD) simulations, DFT chemical reactivity index calculations, anPalabras claves:Autores:Bergeron D.E., Coskuner O., Gonzalez C.A., Hudgens J.W., Luis RinconFuentes:googlescopusTwo conformational polymorphs of 4-methylhippuric acid
ArticleAbstract: 4-Methylhippuric acid {systematic name: 2-[(4-methylbenzoyl)amino]ethanoic acid}, a p-xylene excretePalabras claves:conformational polymorphism, DFT calculations, Hirshfeld surface analysis, Hydrogen bonding, noncovalent interactions, QTAIM and NCI topological analysis, single-crystal X-ray diffractionAutores:Belandría L.N., Delgado G.E., Guillen M., José Luis Burgos, Luis E. Seijas, Luis Rincon, Mora A.J., Ramrez J.W.Fuentes:scopus