Gonzalo A. Jaña

According to our database, Gonzalo A. Jaña authored at least 13 papers between 2003 and 2023.

Collaborative distances:

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

2023

Insight into the Role of Active Site Protonation States and Water Molecules in the Catalytic Inhibition of DPP4 by Vildagliptin.

Jeisson D. Corredor, Camilo Febres-Molina, Gonzalo A. Jaña, Verónica A. Jiménez

J. Chem. Inf. Model., February, 2023

Elucidation of the Reaction Mechanism of <i>Cavia porcellus</i> l-Asparaginase: A QM/MM Study.

Leslie Sánchez, Fabiola E. Medina, Fernanda Mendoza, Camilo Febres-Molina, Gonzalo A. Jaña

J. Chem. Inf. Model., 2023

2020

Mechanism-Based Rational Discovery and In Vitro Evaluation of Novel Microtubule Stabilizing Agents with Non-Taxol-Competitive Activity.

Matías A. Zúñiga, Pilar A. Vásquez, Gonzalo A. Jaña, José L. Guzmán, Joel B. Alderete, Verónica A. Jiménez

J. Chem. Inf. Model., 2020

Catalytic Role of Gln202 in the Carboligation Reaction Mechanism of Yeast AHAS: A QM/MM Study.

Fernanda Mendoza, Fabiola E. Medina, Verónica A. Jiménez, Gonzalo A. Jaña

J. Chem. Inf. Model., 2020

Unveiling the Dynamical and Structural Features That Determine the Orientation of the Acceptor Substrate in the Landomycin Glycosyltransferase LanGT2 and Its Variant with C-Glycosylation Activity.

Fernanda Mendoza, Gonzalo A. Jaña

J. Chem. Inf. Model., 2020

2017

Structural insight into the role of Gln293Met mutation on the Peloruside A/Laulimalide association with αβ-tubulin from molecular dynamics simulations, binding free energy calculations and weak interactions analysis.

Matías A. Zúñiga, Joel B. Alderete, Gonzalo A. Jaña, Verónica A. Jiménez

J. Comput. Aided Mol. Des., 2017

2015

New Insights on the Reaction Pathway Leading to Lactyl-ThDP: A Theoretical Approach.

Ignacio Lizana, Gonzalo A. Jaña, Eduardo J. Delgado

J. Chem. Inf. Model., 2015

2014

How Important Is the Synclinal Conformation of Sulfonylureas To Explain the Inhibition of AHAS: A Theoretical Study.

Gonzalo A. Jaña, Eduardo J. Delgado, Fabiola E. Medina

J. Chem. Inf. Model., 2014

A QM/MM study on the reaction pathway leading to 2-Aceto-2-hydroxybutyrate in the catalytic cycle of AHAS.

Leslie Sánchez, Gonzalo A. Jaña, Eduardo J. Delgado

J. Comput. Chem., 2014

2012

Computer-assisted study on the reaction between pyruvate and ylide in the pathway leading to lactyl-ThDP.

Omar Alvarado, Gonzalo A. Jaña, Eduardo J. Delgado

J. Comput. Aided Mol. Des., 2012

2004

On the Aggregation State and QSPR Models. The Solubility of Herbicides as a Case Study.

Eduardo J. Delgado, Joel B. Alderete, Adelio R. Matamala, Gonzalo A. Jaña

J. Chem. Inf. Model., 2004

Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds.

Ernesto Estrada, Eduardo J. Delgado, Joel B. Alderete, Gonzalo A. Jaña

J. Comput. Chem., 2004

2003

A Simple QSPR Model for Predicting Soil Sorption Coefficients of Polar and Nonpolar Organic Compounds from Molecular Formula.

Eduardo J. Delgado, Joel B. Alderete, Gonzalo A. Jaña

J. Chem. Inf. Comput. Sci., 2003