Browsing by Author "Alzate Morales, Jans"
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Alzate Morales, Jans; Contreras Ramos, Renato; Soriano, Alejandro; Tuñon, Iñaki; Silla, Estanislao (Biophysical Society, 2007)We report a combined quantum mechanics/molecular mechanics (QM/MM) study to determine the protein-ligand interaction energy between CDK2 (cyclin-dependent kinase 2) and five inhibitors with the N2-substituted 6-cyclohexy ...
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Alzate Morales, Jans (Universidad de Chile, 2006)En esta tesis se presentan varias aproximaciones computacionales aplicadas al estudio de las interacciones proteína-ligando en el sistema enzimático CDK2/Ciclina A (Cyclin Dependent Kinase 2/Cyclin A). Los métodos ...
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Faundez Parraguez, Manuel; Farias Rabelo, Nicolas; Gonzalez Gutierrez, Juan Pablo; Etcheverry Berrios, Alvaro; Alzate Morales, Jans; Adasme-Carreño, Francisco; Varas, Rodrigo; Bermúdez, Isabel; Iturriaga-Vásquez, Patricio (Elsevier, 2013)Nicotine is an agonist of nicotinic acetylcholine receptors (nAChRs)that has been extensively used as a template for the synthesis of a4b2-prefer ring nAChRs.Here,we used the N-methyl-pyrrolidine moiety of nicotine to ...
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Rojo, Leonel E.; Alzate Morales, Jans; Saavedra, Iván N.; Davies, Peter; Maccioni Baraona, Ricardo (IOS Press, 2010)We describe the interactions of two benzimidazole derivatives, astemizole (AST) and lansoprazole (LNS), with anomalous aggregates of tau protein (neurofibrillary tangles). Interestingly, these compounds, with important ...
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Murillo López, Juliana; Zinovjev, Kirill; Pereira, Humberto; Caniuguir, Andrés; Garratt, Richard; Babul, Jorge; Recabarren, Rodrigo; Alzate Morales, Jans; Caballero, Julio; Tuñón, Iñaki; Cabrera, Ricardo (Royal Society of Chemistry, 2019)Phosphofructokinases (Pfks) catalyze the ATP-dependent phosphorylation of fructose-6-phosphate (F6P) and they are regulated in a wide variety of organisms. Although numerous aspects of the kinetics and regulation have been ...
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Alzate Morales, Jans; Tiznado Vásquez, William; Santos Vargas, Juan; Cárdenas Valencia, Carlos; Contreras Ramos, Renato (2007)We report a theoretical study on a series of CDK2 inhibitors using a set of global reactivity indices defined in terms of the density of states. The statistical analysis was performed on the basis of two groups of 11 and ...