Ariela Vergara Jaque

Publication Activity (10 Years)

Years Active: 2009-2024
Publications (10 Years): 6

Top Topics

Protein Sequences

Molecular Dynamics

Partially Occluded

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

Publications

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) (2024)
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. 62 (12) (2022)
Genoveva Rojas, Ivana Orellana, Roberto Rosales-Rojas, Jennie García-Olivares, Jeffrey Comer, Ariela Vergara Jaque
Structural Determinants of the Dopamine Transporter Regulation Mediated by G Proteins. J. Chem. Inf. Model. 60 (7) (2020)
Giacomo Rossino, Ivana Orellana, Julio Caballero, Dirk Schepmann, Bernhard Wünsch, Marta Rui, Daniela Rossi, Mariela González-Avendaño, Simona Collina, Ariela Vergara Jaque
New Insights into the Opening of the Occluded Ligand-Binding Pocket of Sigma1 Receptor: Binding of a Novel Bivalent RC-33 Derivative. J. Chem. Inf. Model. 60 (2) (2020)
Karel Mena-Ulecia, Fabian Gonzalez-Norambuena, Ariela Vergara Jaque, Horacio Poblete, William Tiznado, Julio Caballero
Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from kemptide: Free energy perturbation (FEP) calculations. J. Comput. Chem. 39 (16) (2018)
Ariela Vergara Jaque, Peying Fong, Jeffrey Comer
Iodide Binding in Sodium-Coupled Cotransporters. J. Chem. Inf. Model. 57 (12) (2017)
Ariela Vergara Jaque, Horacio Poblete, Eric H. Lee, Klaus Schulten, Fernando D. González Nilo, Christophe Chipot
Molecular Basis of Drug Resistance in A/H1N1 Virus. J. Chem. Inf. Model. 52 (10) (2012)
Julio Caballero, Jans H. Alzate-Morales, Ariela Vergara Jaque
Design: Study of Binding Mode of Diastereomer Compounds. J. Chem. Inf. Model. 51 (11) (2011)
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) (2010)
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) (2009)