Ariela Vergara Jaque

According to our database, Ariela Vergara Jaque authored at least 10 papers between 2009 and 2024.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2024

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

2022

Structural Insights into the Inhibition Site in the Phosphorylcholine Phosphatase Enzyme of <i>Pseudomonas aeruginosa</i>.

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

2020

New Insights into the Opening of the Occluded Ligand-Binding Pocket of Sigma1 Receptor: Binding of a Novel Bivalent RC-33 Derivative.

Giacomo Rossino, Ivana Orellana, Julio Caballero, Dirk Schepmann, Bernhard Wünsch, Marta Rui, Daniela Rossi, Mariela González-Avendaño, Simona Collina, Ariela Vergara Jaque

J. Chem. Inf. Model., 2020

Structural Determinants of the Dopamine Transporter Regulation Mediated by G Proteins.

Genoveva Rojas, Ivana Orellana, Roberto Rosales-Rojas, Jennie García-Olivares, Jeffrey Comer, Ariela Vergara Jaque

J. Chem. Inf. Model., 2020

2018

Study of the affinity between the protein kinase PKA and homoarginine-containing peptides derived from kemptide: Free energy perturbation (FEP) calculations.

Karel Mena-Ulecia, Fabian Gonzalez-Norambuena, Ariela Vergara Jaque, Horacio Poblete, William Tiznado, Julio Caballero

J. Comput. Chem., 2018

2017

Iodide Binding in Sodium-Coupled Cotransporters.

Ariela Vergara Jaque, Peying Fong, Jeffrey Comer

J. Chem. Inf. Model., December, 2017

2012

Molecular Basis of Drug Resistance in A/H1N1 Virus.

Ariela Vergara Jaque, Horacio Poblete, Eric H. Lee, Klaus Schulten, Fernando D. González Nilo, Christophe Chipot

J. Chem. Inf. Model., 2012

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 <i>De Novo</i> Design: Study of Binding Mode of Diastereomer Compounds.

Julio Caballero, Jans H. Alzate-Morales, Ariela Vergara Jaque

J. Chem. Inf. Model., 2011

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

2009

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