Jans H. Alzate-Morales

发表

Docking and quantitative structure–activity relationship studies for 3-fluoro-4-(pyrrolo[2,1-f][1,2,4]triazin-4-yloxy)aniline, 3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)aniline, and 4-(4-amino-2-fluorophenoxy)-2-pyridinylamine derivatives as c-Met kinase inhibitors

Mirko Zimic, Julio Caballero, Miguel Quiliano, 2011, J. Comput. Aided Mol. Des..

Coarse-Grained Parameters for Divalent Cations within the SIRAH Force Field

Juan Carlos Tapia, Jans H. Alzate-Morales, Sergio Pantano, 2020, J. Chem. Inf. Model..

Investigation of the Differences in Activity between Hydroxycycloalkyl N1 Substituted Pyrazole Derivatives As Inhibitors of B-Raf Kinase by Using Docking, Molecular Dynamics, QM/MM, and Fragment-Based De Novo Design: Study of Binding Mode of Diastereomer Compounds

Julio Caballero, Ariela Vergara Jaque, Jans H. Alzate-Morales, 2011, J. Chem. Inf. Model..

Computational Study on the Interaction of N1 Substituted Pyrazole Derivatives with B-Raf Kinase: An Unusual Water Wire Hydrogen-Bond Network and Novel Interactions at the Entrance of the Active Site

Julio Caballero, Ariela Vergara Jaque, Jans H. Alzate-Morales, 2010, J. Chem. Inf. Model..

Design, facile synthesis, and evaluation of novel spiro- and pyrazolo[1, 5-c]quinazolines as cholinesterase inhibitors: Molecular docking and MM/GBSA studies

Margarita Gutiérrez, Jaime Gálvez, Jans H. Alzate-Morales, 2018, Comput. Biol. Chem..

Insights into the Structural Basis of N2 and O6 Substituted Guanine Derivatives as Cyclin-Dependent Kinase 2 (CDK2) Inhibitors: Prediction of the Binding Modes and Potency of the inhibitors by Docking and ONIOM Calculations

Fernando D. González Nilo, Julio Caballero, Ariela Vergara Jaque, 2009, J. Chem. Inf. Model..

Computational Study of the Interactions between Guanine Derivatives and Cyclin-Dependent Kinase 2 (CDK2) by CoMFA and QM/MM

Julio Caballero, Jans H. Alzate-Morales, Julio Caballero, 2010, J. Chem. Inf. Model..

A computational ONIOM model for the description of the H-bond interactions between NU2058 analogues and CDK2 active site

Jans H. Alzate-Morales, Julio Caballero, F. González-Nilo, 2009 .

A computational study of the protein-ligand interactions in CDK2 inhibitors: using quantum mechanics/molecular mechanics interaction energy as a predictor of the biological activity.

Jans H Alzate-Morales, Jans H. Alzate-Morales, Estanislao Silla, 2007, Biophysical journal.

Molecular dynamics of protein kinase-inhibitor complexes: a valid structural information.

Jans H. Alzate-Morales, Julio Caballero, 2012, Current pharmaceutical design.

Jans H. Alzate-Morales, H. Arias, Gabriel Núñez-Vivanco, 2015, PloS one.

Selective interaction of lansoprazole and astemizole with tau polymers: potential new clinical use in diagnosis of Alzheimer's disease.

Jans H. Alzate-Morales, P. Davies, R. Maccioni, 2010, Journal of Alzheimer's disease : JAD.

Synthesis and in silico analysis of the quantitative structure–activity relationship of heteroaryl–acrylonitriles as AChE inhibitors ☆

Jans H. Alzate-Morales, Julio Caballero, Margarita Gutiérrez, 2016 .

Multiple binding sites in the nicotinic acetylcholine receptors: An opportunity for polypharmacolgy.

Jans H. Alzate-Morales, R. Varas, P. Iturriaga-Vásquez, 2015, Pharmacological research.

Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations.

Julio Caballero, Jans H. Alzate-Morales, Horacio Poblete, 2013, Journal of molecular graphics & modelling.

Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations† †Electronic supplementary information (ESI) available. See DOI: 10.1039/c9sc00094a

Jans H. Alzate-Morales, Julio Caballero, R. Cabrera, 2019, Chemical science.

Tetrahydroquinoline-Isoxazole/Isoxazoline Hybrid Compounds as Potential Cholinesterases Inhibitors: Synthesis, Enzyme Inhibition Assays, and Molecular Modeling Studies

Jans H. Alzate-Morales, Margarita Gutiérrez, Yeray A. Rodríguez Núñez, 2019, International journal of molecular sciences.

Combined molecular modelling and 3D‐QSAR study for understanding the inhibition of NQO1 by heterocyclic quinone derivatives

Jans H. Alzate-Morales, Jorge Soto-Delgado, J. Mella-Raipán, 2018, Chemical biology & drug design.

Halogen bonding in drug-like molecules: a computational and systematic study of the substituent effect

Jans H. Alzate-Morales, Francisco Adasme-Carreño, C. Muñoz-Gutiérrez, 2016 .

Modeling cooperative effects in halogen-bonded infinite linear chains.

Jans H. Alzate-Morales, J. Ireta, Francisco Adasme-Carreño, 2017, Physical chemistry chemical physics : PCCP.

Molecular dynamics simulations and CD spectroscopy reveal hydration-induced unfolding of the intrinsically disordered LEA proteins COR15A and COR15B from Arabidopsis thaliana.

Jans H. Alzate-Morales, Julio Caballero, Anne Bremer, 2016, Physical chemistry chemical physics : PCCP.

Structural Insights into the Inhibition Site in the Phosphorylcholine Phosphatase Enzyme of Pseudomonas aeruginosa.

Jans H. Alzate-Morales, Ariela Vergara-Jaque, H. Poblete, 2022, Journal of chemical information and modeling.

A characterization of the two-step reaction mechanism of phenol decomposition by a Fenton reaction

Jans H. Alzate-Morales, Carlos Navarro-Retamal, J. Villaseñor, 2015 .

Computational study of the complexation of metals ions with poly(amidoamine) PAMAM G0 dendrimers

Jans H. Alzate-Morales, Leonardo S. Santos, M. B. Camarada, 2014 .

Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations.

Jans H. Alzate-Morales, Julio Caballero, Ariela Vergara-Jaque, 2012, Journal of molecular graphics & modelling.

Ruthenium(II) complexes incorporating carbazole–diazafluorene based bipolar ligands for dye sensitized solar cell applications

Jans H. Alzate-Morales, D. Contreras, Rodrigo Recabarren, 2017 .

Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case.

Jans H. Alzate-Morales, Julio Caballero, Francisco Adasme-Carreño, 2014, Physical chemistry chemical physics : PCCP.

Experimental and Theoretical Approaches in the Study of Phenanthroline‐Tetrahydroquinolines for Alzheimer's Disease

Jans H. Alzate-Morales, Jorge Soto-Delgado, Margarita Gutiérrez, 2019, ChemistryOpen.

Parameterization of Divalent Cations for Coarse-Grained Simulations

Jans H. Alzate-Morales, S. Pantano, J. Tapia, 2020 .

How a Second Mg2+ Ion Affects the Phosphoryl-Transfer Mechanism in a Protein Kinase: A Computational Study

Jans H. Alzate-Morales, I. Tuñón, Kirill Zinovjev, 2020, ACS Catalysis.

Ultrasound-assisted phase-transfer catalysis method in an aqueous medium to promote the Knoevenagel reaction: advantages over the conventional and microwave-assisted solvent-free/catalyst-free method.

Jans H. Alzate-Morales, Julio Caballero, Margarita Gutiérrez, 2014, Ultrasonics sonochemistry.

Studying the binding mechanisms of veratryl alcohol to P. chrysosporium lignin peroxidase: insights from theoretical approaches

Jans H. Alzate-Morales, Rodrigo Recabarren, Isabel Fuenzalida-Valdivia, 2016, Theoretical Chemistry Accounts.

Computational Modeling Methods for Understanding the Interaction of Lignin and Its Derivatives with Oxidoreductases as Biocatalysts

Jans H. Alzate-Morales, Rodrigo Recabarren, Angel T. Martı́nez, 2018 .

A Novel Class of Selective Acetylcholinesterase Inhibitors: Synthesis and Evaluation of (E)-2-(Benzo[d]thiazol-2-yl)-3-heteroarylacrylonitriles

Jans H. Alzate-Morales, Julio Caballero, J. Quiroga, 2012, Molecules.

Novel N‐allyl/propargyl tetrahydroquinolines: Synthesis via Three‐component Cationic Imino Diels–Alder Reaction, Binding Prediction, and Evaluation as Cholinesterase Inhibitors

Jans H. Alzate-Morales, David Ramírez, Margarita Gutiérrez, 2016, Chemical biology & drug design.

Synthesis of Bistetrahydroquinolines as Potential Anticholinesterasic Agents by Double Diels-Alder Reactions

Jans H. Alzate-Morales, N. Valdés, Margarita Gutiérrez, 2013, Molecules.

Synthesis, in silico, in vitro, and in vivo investigation of 5-[¹¹C]methoxy-substituted sunitinib, a tyrosine kinase inhibitor of VEGFR-2.

Jans H. Alzate-Morales, Julio Caballero, R. Bergmann, 2012, European journal of medicinal chemistry.

Novel Coumarin‐Quinoline Hybrids: Design of Multitarget Compounds for Alzheimer's Disease

Jans H. Alzate-Morales, L. Santana, E. Uriarte, 2019, ChemistrySelect.

Classical and Quantum Mechanical Calculations of the Stacking Interaction of NdIII Complexes with Regular and Mismatched DNA Sequences.

Jans H. Alzate-Morales, R. Arratia-Pérez, Plinio Cantero-López, 2019, The journal of physical chemistry. B.

Inhibition of key enzymes in the inflammatory pathway by hybrid molecules of terpenes and synthetic drugs: In vitro and in silico studies

Jans H. Alzate-Morales, G. Schmeda-Hirschmann, F. Jiménez-Aspee, 2018, Chemical biology & drug design.

Molecular Insights into the Trapping Effect of Ca2+ in Protein Kinase A: A Molecular Dynamics Study

Jocelyn Solorza, Rodrigo Recabarren, Jans H Alzate-Morales, 2019, J. Chem. Inf. Model..

On the Reaction Mechanism of the 3,4-Dimethoxybenzaldehyde Formation from 1-(3′,4′-Dimethoxyphenyl)Propene

Jans H. Alzate-Morales, L. Meneses, S. Cuesta, 2018, Molecules.

Binding and Catalytic Mechanisms of Veratryl Alcohol Oxidation by Lignin Peroxidase: A Theoretical and Experimental Study

Jans H. Alzate-Morales, Rodrigo Recabarren, F. Ávila-Salas, 2019, Computational and structural biotechnology journal.

Computational Studies of Snake Venom Toxins

Julio Caballero, Quentin Kaas, David Ramírez, 2017, Toxins.

Structural and Affinity Determinants in the Interaction between Alcohol Acyltransferase from F. x ananassa and Several Alcohol Substrates: A Computational Study

Jans H. Alzate-Morales, Julio Caballero, R. Herrera, 2016, PloS one.

Multiscale Simulations of Clavulanate Inhibition Identify the Reactive Complex in Class A β-Lactamases and Predict the Efficiency of Inhibition.

Jans H. Alzate-Morales, M. W. van der Kamp, A. Mulholland, 2018, Biochemistry.

Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: A QM/MM study

Jans H. Alzate-Morales, Julio Caballero, I. Tuñón, 2019, bioRxiv.

Insights into the Structural and Energetic Descriptions of Ubiquitin Specific Protease 7 (USP7) Catalytic Mechanisms by Hybrid QM/MM Simulations.

Jans H. Alzate-Morales, Julio Caballero, I. Tuñón, 2023, ChemCatChem.

Neonicotinic analogues: selective antagonists for α4β2 nicotinic acetylcholine receptors.

Jans H. Alzate-Morales, R. Varas, P. Iturriaga-Vásquez, 2013, Bioorganic & medicinal chemistry.

The pH sensor of the plant K+-uptake channel KAT1 is built from a sensory cloud rather than from single key amino acids.

Julio Caballero, Jans H Alzate-Morales, Ingo Dreyer, 2012, The Biochemical journal.

Folding and Lipid Composition Determine Membrane Interaction of the Disordered Protein COR15A.

Jans H. Alzate-Morales, Julio Caballero, Anne Bremer, 2018, Biophysical journal.

Crystal structure and molecular dynamics simulations of a promiscuous ancestor reveal residues and an epistatic interaction involved in substrate binding and catalysis in the ATP‐dependent vitamin kinase family members

Jans H. Alzate-Morales, V. Castro-Fernández, Felipe Bravo‐Moraga, 2021, Protein science : a publication of the Protein Society.

Characterization of hydroxymethylpyrimidine phosphate kinase from mesophilic and thermophilic bacteria and structural insights into their differential thermal stability.

Jans H. Alzate-Morales, G. Vallejos, V. Castro-Fernández, 2020, Archives of biochemistry and biophysics.