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Jans Humberto Alzate Morales

Associate Professor

UNIVERSIDAD DE TALCA

Talca, Chile

Líneas de Investigación


*Enzymatic reactivity through hybrid calculation methods like QM/MM and ONIOM. *Protein-ligand interactions through molecular dynamics (MD) and hybrid calculation methods (QM/MM). *Protein engineering and biotransformations.

Educación

  •  Pharmaceutical Chemistry, Universidad de Antioquia. Colombia, 2001
  •  Ph.D in Chemistry, Universidad de Chile. Chile, 2006

Experiencia Académica

  •   Postdoctoral Researcher/Teaching assistant Part Time

    Universidad Nacional Andrés Bello

    Facultad de Ecología y Recursos Naturales

    Santiago, Chile

    2007 - 2007

  •   Postdoctoral Researcher Full Time

    Universidad de Talca

    Facultad de Ingeniería

    Talca, Chile

    2007 - 2010

  •   Lecturer Full Time

    Universidad de Talca

    Facultad de Ingeniería

    Talca, Chile

    2010 - 2012

  •   Assistant Professor Full Time

    Universidad de Talca

    Facultad de Ingeniería

    Talca, Chile

    2012 - 2014

  •   Associate Professor Full Time

    Universidad de Talca

    Facultad de Ingeniería

    Talca, Chile

    2014 - A la fecha

Experiencia Profesional

  •   Associate Professor Full Time

    Universidad de Talca

    Talca, Chile

    2014 - A la fecha

Formación de Capital Humano


1. Felipe Alejandro Montenegro González, "Caracterización in silico de las interacciones proteína-ligando de potenciales inhibidores de la polimerización de la proteína FtsZ", Ingeniería en Bioinformática, 2010.
2. Scarleth Bravo Bravo, "Estudio de los determinantes de la afinidad del vardenafil sobre el sildenafil por la enzima PDE5 (Phosphodiesterase 5): El rol del residuo Tyr612", Ingeniería en Bioinformática, 2011.
3. Camila Muñoz Gutierrez, "Estudio computacional de las interacciones entre el receptor VEGFR2 y derivados de Semaxanib", Ingeniería en Bioinformática, 2011.
4. Francisco Adasme Carreño, "Entendiendo las interacciones catión-pi y enlaces de hidrógeno en la unión de agonistas de receptores nicotínicos", Ingeniería en Bioinformática, 2011.
5. Ingrid Daniela Araya Durán, "Estudio De La Energía De Unión Y Selectividad De Inhibidores De CDK2-CDK4: Energía De Interacción QM-MM Como Descriptor De Actividad Biológica", Ingeniería en Bioinformática, 2012.
6. Julio Miguel Caballero Ruíz, “Estudio de la relación Estructura-Actividad de Inhibidores de Quinasas mediante el uso de métodos de química computacional”. , Doctorado en Ciencias Aplicadas, Universidad de Talca, 2012.
7. Daniel Matías Bustos, "Análisis estructural y energético de la interacción de fosforilcolina con la mutante E42A de Pseudomonas aeruginosa", Ingeniería en Bioinformática, 2013.
8. María Francisca Matus Cortés, "Diseño y caracterización de nanopolímeros mediante técnicas computacionales", Ingeniería en Bioinformática, 2013.
9. Camila Fernanda Navas Mondaca, "Estudio Computacional de Interacciones CDK2-ligando: Análisis de Redes de Enlaces de Hidrógeno y Clusterización Como Herramienta Para Mejorar Cálculos MM-GBSA", Ingeniería en Bioinformática, 2013.
10. Matías Alberto Zuñiga Bustos, "Desarrollo E Implementación De Un Protocolo De Estudio De Nano-Polímeros Y Su Afinidad Con Metales", Ingeniería en Bioinformática, 2013.
11. Claudia Pareja Barrueto, "Estimación de la afinidad de moléculas antagonistas por diferentes subtipos de receptores nicotínicos (nAChRs): efecto de la clusterización en la selección de estructuras para aplicar el método MM-GBS", Ingeniería en Bioinformática, 2013.
12. Natalia Muñoz Mardones, "Parametrización de moléculas orgánicas y análisis de su interacción mediante técnicas de dinámica molecular", Ingeniería en Bioinformática, 2014.
13. Yorley Andrea Duarte Ayala, “Estudio de la relación Estructura-Actividad de Inhibidores de Quinasas mediante el uso de métodos de química computacional”, Doctorado en Ciencias Aplicadas, Universidad de Talca, 2015
14. Luis Reyes, Desarrollo, optimización y aplicación de un protocolo basado en MM/GBSA para el cálculo de energía libre de unión en complejos proteína-ligando, Ingeniería en Bioinformática, 2016.
15. Francisco Maximiliano Adasme Carreño, “Characterization of Halogen bonding in Organic and Biological Molecules", Doctorado en Ciencias Aplicadas, Universidad de Talca, 2016.


Premios y Distinciones

  •   "Francisco José de Caldas" a la Investigación Químico Farmacéutica en Colombia

    LABORATORIO MERCK S.A.

    Colombia, 2001

    Por la contribución a la investigación en las Ciencias Farmacéuticas con el trabajo "Obtención de Vainillina a partir de Polivinil alcohol (PVOH) con extractos enzimáticos del Phanerochaete chrysosporium"


 

Article (49)

Characterization of hydroxymethylpyrimidine phosphate kinase from mesophilic and thermophilic bacteria and structural insights into their differential thermal stability
Coarse-Grained Parameters for Divalent Cations within the SIRAH Force Field
Molecular Insights into the Trapping Effect of Ca2+ in Protein Kinase A: A Molecular Dynamics Study
Tetrahydroquinoline-isoxazole/isoxazoline hybrid compounds as potential cholinesterases inhibitors: Synthesis, enzyme inhibition assays, and molecular modeling studies
Binding and Catalytic Mechanisms of Veratryl Alcohol Oxidation by Lignin Peroxidase: A Theoretical and Experimental Study
Classical and Quantum Mechanical Calculations of the Stacking Interaction of Nd-III Complexes with Regular and Mismatched DNA Sequences
Experimental and Theoretical Approaches in the Study of Phenanthroline-Tetrahydroquinolines for Alzheimer's Disease
Inhibition of key enzymes in the inflammatory pathway by hybrid molecules of terpenes and synthetic drugs: In vitro and in silico studies
Mechanistic insights into the phosphoryl transfer reaction in cyclin-dependent kinase 2: A QM/MM study
Novel Coumarin-Quinoline Hybrids: Design of Multitarget Compounds for Alzheimer's Disease
Studying the phosphoryl transfer mechanism of the E. coli phosphofructokinase-2: from X-ray structure to quantum mechanics/molecular mechanics simulations
Combined molecular modelling and 3D-QSAR study for understanding the inhibition of NQO1 by heterocyclic quinone derivatives
Computational Studies of Snake Venom Toxins
Design, facile synthesis, and evaluation of novel spiro- and pyrazolo [1,5-c]quinazolines as cholinesterase inhibitors: Molecular docking and MM/GBSA studies
Folding and Lipid Composition Determine Membrane Interaction of the Disordered Protein COR15A
Multiscale Simulations of Clavulanate Inhibition Identify the Reactive Complex in Class A beta-Lactamases and Predict the Efficiency of Inhibition
On the Reaction Mechanism of the 3,4-Dimethoxybenzaldehyde Formation from 1-(3 ',4 '-Dimethoxyphenyl)Propene
Modeling cooperative effects in halogen-bonded infinite linear chains
Ruthenium(II) complexes incorporating carbazole-diazafluorene based bipolar ligands for dye sensitized solar cell applications
Halogen bonding in drug-like molecules: A computational and systematic study of the substituent effect
Molecular dynamics simulations and CD spectroscopy reveal hydration-induced unfolding of the intrinsically disordered LEA proteins COR15A and COR15B from Arabidopsis thaliana.
Novel N-allyl/propargyl tetrahydroquinolines: Synthesis via Three-component Cationic Imino Diels-Alder Reaction, Binding Prediction, and Evaluation as Cholinesterase Inhibitors.
Structural and Affinity Determinants in the Interaction between Alcohol Acyltransferase from F. x ananassa and Several Alcohol Substrates: A Computational Study
Studying the binding mechanisms of veratryl alcohol to P. chrysosporium lignin peroxidase: insights from theoretical approaches
Synthesis and in silico analysis of the quantitative structure-activity relationship of heteroaryl-acrylonitriles as AChE inhibitors
characterization of the two-step reaction mechanism of phenol decomposition by a Fenton reaction
Multiple binding sites in the nicotinic acetylcholine receptors: An opportunity for polypharmacolgy
Similarities between the Binding Sites of SB-206553 at Serotonin Type 2 and Alpha7 Acetylcholine Nicotinic Receptors: Rationale for Its Polypharmacological Profile
Computational study of the complexation of metals ions with poly(amidoamine) PAMAM G0 dendrimers
Performance of the MM/GBSA scoring using a binding site hydrogen bond network-based frame selection: the protein kinase case
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
Association of nicotinic acid with a poly(amidoamine) dendrimer studied by molecular dynamics simulations
Neonicotinic analogues: Selective antagonists for alpha 4 beta 2 nicotinic acetylcholine receptors
Synthesis of Bistetrahydroquinolines as Potential Anticholinesterasic Agents by Double Diels-Alder Reactions
A Novel Class of Selective Acetylcholinesterase Inhibitors: Synthesis and Evaluation of (E)-2-(Benzo[d]thiazol-2-yl)-3-heteroarylacrylonitriles
Molecular dynamics of protein kinase-inhibitor complexes: A valid structural information
Study of differences in the VEGFR2 inhibitory activities between semaxanib and SU5205 using 3D-QSAR, docking, and molecular dynamics simulations
Synthesis of the Indolo[2,3-a]quinolizidine Ring through the Addition of 2-Siloxyfurans to Imines and Intrinsic Reaction Coordinate Calculations
Synthesis, in silico, in vitro, and in vivo investigation of 5-[C-11]methoxy-substituted sunitinib, a tyrosine kinase inhibitor of VEGFR-2
The pH sensor of the plant K+-uptake channel KAT1 is built from a sensory cloud rather than from single key amino acids
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
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
Computational Study of the Interactions between Guanine Derivatives and Cyclin-Dependent Kinase 2 (CDK2) by CoMFA and QM/MM
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
Selective Interaction of Lansoprazole and Astemizole with Tau Polymers: Potential New Clinical Use in Diagnosis of Alzheimer's Disease
A computational ONIOM model for the description of the H-bond interactions between NU2058 analogues and CDK2 active site
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
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
Theoretical study on CDK2 inhibitors using a global softness obtained from the density of states

BookSection (1)

Computational Modeling Methods for Understanding the Interaction of Lignin and Its Derivatives with Oxidoreductases as Biocatalysts
44
Jans Alzate

Associate Professor

Departamento de Bioinformática

UNIVERSIDAD DE TALCA

Talca, Chile

13
Julio Caballero

Full Professor

Departamento de Bioinformática

Universidad de Talca

Talca, Chile

4
margarita gutierrez

Proffesor

UNIVERSIDAD DE TALCA

Talca, Chile

3
Francisco Adasme

Asistente de Investigación

Departamento de Bioinformática

Universidad de Talca

Talca, Chile

3
YORLEY DUARTE

profesor Asistente

Universidad Andrés Bello

Santiago, Chile

3
Renato Contreras

professor

Quimica

Universidad de Chile

Santiago, Chile

2
Fernando Gonzalez

Titular Professor

Facultad de Ciencias de la Vida

Universidad Andres Bello

Santiago, Chile

2
Wendy Gonzalez

Director of the Center for Bioinformatics, Simulations and Modeling (CBSM)

Bioinformática

CENTRO DE BIOINFORMÁTICA Y SIMULACIÓN MOLECULAR (CBSM)/ UNIVERSIDAD DE TALCA

Talca, Chile

2
Jorge Soto

Profesor Asistente

Departamento de Ciencias Quimicas

Universidad Andrés Bello

Viña del Mar, Chile

1
Ingo Dreyer

Professor Titular

Bioinformatica

Universidad de Talca

Talca, Chile

1
Paulraj Manidurai

Associate Professor

Physics

UNIVERSITY OF CONCEPCION

CONCEPCION, Chile

1
Alvaro Etcheverry

Postdoctoral Research Associate

School of Chemistry

University of Edinburgh

Edinburgh, Reino Unido

1
Rodrigo Recabarren

Postdoc

Facultad de Ciencias Químicas

Universidad de Concepción

Concepción, Chile

1
Dayán Páez

Profesor Asociado

Facultad de Ciencias Exactas

Universidad Andrés Bello

Santiago, Chile

1
Natalia Valdés

Investigador

Universidad de Santiago de Chile

Santiago, Chile

1
Plinio Cantero

Profesor Adjunto

Química

Universidad Andrés Bello

Santiago de Chile, Chile

1
JAIME MELLA

PROFESOR ADJUNTO

INSTITUTO DE QUIMICA Y BIOQUIMICA

UNIVERSIDAD DE VALPARAISO

VALPARAISO, Chile

1
David Contreras

Full professor

Analitycal and Inorganic Chemistry

UNIVERSIDAD DE CONCEPCION

Concepción, Chile

1
Ricardo Maccioni

DIRECTOR

RESEARCH AND DEVELOPMENT

CENTRO INTERNACIONAL DE BIOMEDICINA (ICC)

SANTIAGO, Chile

1
Jorge Babul

UNIVERSIDAD DE CHILE

Santiago, Chile

1
Horacio Poblete

Profesor Conferenciante

Universidad de Talca

Talca, Chile

1
Leonel Rojo

Profesor Asociado

Departamento de Biología

Universidad de Santiago de Chile

Estación Central, Chile

1
MARIO SIMIRGIOTIS

Associate professor

Facultad de Ciencias

UNIVERSIDAD AUSTRAL DE CHILE

Valdivia, Chile

1
Maria Del Pilar Caramantin

Profesor Conferenciante

Instituto de Química de Productos Naturales

UNIVERSIDAD DE TALCA

Talca, Chile

1
Victoria Guixé

Titular Profesor

Biology

UNIVERSIDAD DE CHILE

Santiago, Chile

1
Claudia López

Investigador Asociado

Food Science and Technology

The Ohio State University

Columbus, Estados Unidos

1
Gabriel Vallejos

Investigador postdoctoral

Departamento de Biología

Universidad de Chile

Santiago, Chile

1
Víctor Castro

Profesor Asistente

Departamento de Biología

UNIVERSIDAD DE CHILE

Ñuñoa, Chile

1
Carlos Cardenas

Associate professor

Physics

UNIVERSIDAD DE CHILE

Santiago, Chile

1
William Tiznado

Full professor

Chemical Sciences

UNIVERSIDAD ANDRES BELLO

Santiago, Chile