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ORCIDJans H. Alzate-Morales
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2020 – today
- 2024
[j11]José Luis Velázquez-Libera
, Julio Caballero, Jans H. Alzate-Morales, Jose Javier Ruiz-Pernía, Iñaki Tuñón:
Understanding the Interactions of Ubiquitin-Specific Protease 7 with Its Substrates through Molecular Dynamics Simulations: Insights into the Role of Its C-Terminal Domains in Substrate Recognition. J. Chem. Inf. Model. 64(10): 4134-4148 (2024)- [j10]Felipe Bravo-Moraga, Mauricio Bedoya, Ariela Vergara Jaque, Jans H. Alzate-Morales:
Understanding the Differences of Danusertib's Residence Time in Aurora Kinases A/B: Dissociation Paths and Key Residues Identified using Conventional and Enhanced Molecular Dynamics Simulations. J. Chem. Inf. Model. 64(12): 4759-4772 (2024) - 2022
- [j9]Daniel Bustos, Erix Wiliam Hernández-Rodríguez, Horacio Poblete, Jans H. Alzate-Morales, Cecilia Challier, Cristhian Boetsch, Ariela Vergara Jaque, Paola Beassoni:
Structural Insights into the Inhibition Site in the Phosphorylcholine Phosphatase Enzyme of Pseudomonas aeruginosa. J. Chem. Inf. Model. 62(12): 3067-3078 (2022) - 2020
- [j8]Jocelyn Solorza, Rodrigo Recabarren, Jans H. Alzate-Morales:
Molecular Insights into the Trapping Effect of Ca2+ in Protein Kinase A: A Molecular Dynamics Study. J. Chem. Inf. Model. 60(2): 898-914 (2020) - [j7]Florencia Klein, Daniela Cáceres, Mónica A. Carrasco, Juan Carlos Tapia, Julio Caballero, Jans H. Alzate-Morales, Sergio Pantano:
Coarse-Grained Parameters for Divalent Cations within the SIRAH Force Field. J. Chem. Inf. Model. 60(8): 3935-3943 (2020)
2010 – 2019
- 2018
- [j6]Jaime Gálvez, Stivens Polo, Braulio Insuasty, Margarita Gutiérrez, Daniela Cáceres, Jans H. Alzate-Morales, Pedro De-la-Torre, Jairo Quiroga:
Design, facile synthesis, and evaluation of novel spiro- and pyrazolo[1, 5-c]quinazolines as cholinesterase inhibitors: Molecular docking and MM/GBSA studies. Comput. Biol. Chem. 74: 218-229 (2018) - 2011
- [j5]Julio Caballero, Miguel Quiliano, Jans H. Alzate-Morales, Mirko Zimic, Eric Deharo:
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. J. Comput. Aided Mol. Des. 25(4): 349-369 (2011) - [j4]Julio Caballero, Jans H. Alzate-Morales, Ariela Vergara Jaque:
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. J. Chem. Inf. Model. 51(11): 2920-2931 (2011) - 2010
- [j3]Jans H. Alzate-Morales, Julio Caballero:
Computational Study of the Interactions between Guanine Derivatives and Cyclin-Dependent Kinase 2 (CDK2) by CoMFA and QM/MM. J. Chem. Inf. Model. 50(1): 110-122 (2010) - [j2]Jans H. Alzate-Morales, Ariela Vergara Jaque, Julio Caballero:
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. J. Chem. Inf. Model. 50(6): 1101-1112 (2010)
2000 – 2009
- 2009
- [j1]Jans H. Alzate-Morales, Julio Caballero, Ariela Vergara Jaque, Fernando D. González Nilo:
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. J. Chem. Inf. Model. 49(4): 886-899 (2009)
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