Jans H. Alzate-Morales

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2025 J jnl
Moltiverse: Molecular Conformer Generation Using Enhanced Sampling Methods.
J. Chem. Inf. Model.
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
2024 J jnl
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.
Felipe Bravo-Moraga, Mauricio Bedoya, Ariela Vergara Jaque, Jans H. Alzate-Morales
2024 J jnl
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.
José Luis Velázquez-Libera, Julio Caballero, Jans H. Alzate-Morales, Jose Javier Ruiz-Pernía, Iñaki Tuñón
2022 J jnl
Structural Insights into the Inhibition Site in the Phosphorylcholine Phosphatase Enzyme of
J. Chem. Inf. Model.
Daniel Bustos, Erix Wiliam Hernández-Rodríguez, Horacio Poblete, Jans H. Alzate-Morales, Cecilia Challier, Cristhian Boetsch, Ariela Vergara Jaque, Paola Beassoni
2020 J jnl
Coarse-Grained Parameters for Divalent Cations within the SIRAH Force Field.
J. Chem. Inf. Model.
Florencia Klein, Daniela Cáceres, Mónica A. Carrasco, Juan Carlos Tapia, Julio Caballero, Jans H. Alzate-Morales, Sergio Pantano
2020 J jnl
Molecular Insights into the Trapping Effect of Ca2+ in Protein Kinase A: A Molecular Dynamics Study.
J. Chem. Inf. Model.
Jocelyn Solorza, Rodrigo Recabarren, Jans H. Alzate-Morales
2018 J jnl
Design, facile synthesis, and evaluation of novel spiro- and pyrazolo[1, 5-
Comput. Biol. Chem.
Jaime Gálvez, Stivens Polo, Braulio Insuasty, Margarita Gutiérrez, Daniela Cáceres, Jans H. Alzate-Morales, Pedro De-la-Torre, Jairo Quiroga
2011 J jnl
Docking and quantitative structure-activity relationship studies for 3-fluoro-4-(pyrrolo[2, 1-
J. Comput. Aided Mol. Des.
Julio Caballero, Miguel Quiliano, Jans H. Alzate-Morales, Mirko Zimic, Eric Deharo
2011 J jnl
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
J. Chem. Inf. Model.
Julio Caballero, Jans H. Alzate-Morales, Ariela Vergara Jaque
2010 J jnl
Computational Study of the Interactions between Guanine Derivatives and Cyclin-Dependent Kinase 2 (CDK2) by CoMFA and QM/MM.
J. Chem. Inf. Model.
Jans H. Alzate-Morales, Julio Caballero
2010 J jnl
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.
Jans H. Alzate-Morales, Ariela Vergara Jaque, Julio Caballero
2009 J jnl
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.
Jans H. Alzate-Morales, Julio Caballero, Ariela Vergara Jaque, Fernando D. González Nilo