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. - Jans H. Alzate-Morales; Julio Caballero; Ariela Vergara Jaque; Fernando D. González Nilo (J. Chem. Inf. Model., 2009)

Computational Study of the Interactions between Guanine Derivatives and Cyclin-Dependent Kinase 2 (CDK2) by CoMFA and QM/MM. - Jans H. Alzate-Morales; Julio Caballero (J. Chem. Inf. Model., 2010)

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

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. - Julio Caballero; Miguel Quiliano; Jans H. Alzate-Morales; Mirko Zimic; Eric Deharo (J. Comput. Aided Mol. Des., 2011)

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; Jans H. Alzate-Morales; Ariela Vergara Jaque (J. Chem. Inf. Model., 2011)

Design, facile synthesis, and evaluation of novel spiro- and pyrazolo[1, 5-c]quinazolines as cholinesterase inhibitors: Molecular docking and MM/GBSA studies. - Jaime Gálvez; Stivens Polo; Braulio Insuasty; Margarita Gutiérrez; Daniela Cáceres; Jans H. Alzate-Morales; Pedro De-la-Torre; Jairo Quiroga (Comput. Biol. Chem., 2018)

Coarse-Grained Parameters for Divalent Cations within the SIRAH Force Field. - Florencia Klein; Daniela Cáceres; Mónica A. Carrasco; Juan Carlos Tapia; Julio Caballero; Jans H. Alzate-Morales; Sergio Pantano (J. Chem. Inf. Model., 2020)

Molecular Insights into the Trapping Effect of Ca2+ in Protein Kinase A: A Molecular Dynamics Study. - Jocelyn Solorza; Rodrigo Recabarren; Jans H. Alzate-Morales (J. Chem. Inf. Model., 2020)

Structural Insights into the Inhibition Site in the Phosphorylcholine Phosphatase Enzyme of Pseudomonas aeruginosa. - Daniel Bustos; Erix Wiliam Hernández-Rodríguez; Horacio Poblete; Jans H. Alzate-Morales; Cecilia Challier; Cristhian Boetsch; Ariela Vergara Jaque; Paola Beassoni (J. Chem. Inf. Model., 2022)

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. - Felipe Bravo-Moraga; Mauricio Bedoya; Ariela Vergara Jaque; Jans H. Alzate-Morales (J. Chem. Inf. Model., 2024)

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. - José Luis Velázquez-Libera; Julio Caballero; Jans H. Alzate-Morales; Jose Javier Ruiz-Pernía; Iñaki Tuñón (J. Chem. Inf. Model., 2024)

Moltiverse: Molecular Conformer Generation Using Enhanced Sampling Methods. - Mauricio Bedoya; Francisco Adasme-Carreño; Paula Andrea Peña-Martínez; Camila Muñoz-Gutiérrez; Luciano Peña-Tejo; José C. E. Márquez Montesinos; Erix Wiliam Hernández-Rodríguez; Wendy González; Leandro Martínez; Jans H. Alzate-Morales (J. Chem. Inf. Model., 2025)