Gonzalo A. Jaña

Publication Activity (10 Years)

Years Active: 2003-2023
Publications (10 Years): 7

Top Topics

Bounded Rationality

State Variables

Experimental Study

Top Venues

J. Chem. Inf. Model.

J. Comput. Chem.

J. Comput. Aided Mol. Des.

Publications

Jeisson D. Corredor, Camilo Febres-Molina, Gonzalo A. Jaña, Verónica A. Jiménez
Insight into the Role of Active Site Protonation States and Water Molecules in the Catalytic Inhibition of DPP4 by Vildagliptin. J. Chem. Inf. Model. 63 (4) (2023)
Leslie Sánchez, Fabiola E. Medina, Fernanda Mendoza, Camilo Febres-Molina, Gonzalo A. Jaña
l-Asparaginase: A QM/MM Study. J. Chem. Inf. Model. 63 (1) (2023)
Matías A. Zúñiga, Pilar A. Vásquez, Gonzalo A. Jaña, José L. Guzmán, Joel B. Alderete, Verónica A. Jiménez
Mechanism-Based Rational Discovery and In Vitro Evaluation of Novel Microtubule Stabilizing Agents with Non-Taxol-Competitive Activity. J. Chem. Inf. Model. 60 (6) (2020)
Fernanda Mendoza, Gonzalo A. Jaña
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. J. Chem. Inf. Model. 60 (2) (2020)
Fernanda Mendoza, Fabiola E. Medina, Verónica A. Jiménez, Gonzalo A. Jaña
Catalytic Role of Gln202 in the Carboligation Reaction Mechanism of Yeast AHAS: A QM/MM Study. J. Chem. Inf. Model. 60 (2) (2020)
Matías A. Zúñiga, Joel B. Alderete, Gonzalo A. Jaña, Verónica A. Jiménez
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. J. Comput. Aided Mol. Des. 31 (7) (2017)
Ignacio Lizana, Gonzalo A. Jaña, Eduardo J. Delgado
New Insights on the Reaction Pathway Leading to Lactyl-ThDP: A Theoretical Approach. J. Chem. Inf. Model. 55 (8) (2015)
Gonzalo A. Jaña, Eduardo J. Delgado, Fabiola E. Medina
How Important Is the Synclinal Conformation of Sulfonylureas To Explain the Inhibition of AHAS: A Theoretical Study. J. Chem. Inf. Model. 54 (3) (2014)
Leslie Sánchez, Gonzalo A. Jaña, Eduardo J. Delgado
A QM/MM study on the reaction pathway leading to 2-Aceto-2-hydroxybutyrate in the catalytic cycle of AHAS. J. Comput. Chem. 35 (6) (2014)
Omar Alvarado, Gonzalo A. Jaña, Eduardo J. Delgado
Computer-assisted study on the reaction between pyruvate and ylide in the pathway leading to lactyl-ThDP. J. Comput. Aided Mol. Des. 26 (8) (2012)
Eduardo J. Delgado, Joel B. Alderete, Adelio R. Matamala, Gonzalo A. Jaña
On the Aggregation State and QSPR Models. The Solubility of Herbicides as a Case Study. J. Chem. Inf. Model. 44 (3) (2004)
Ernesto Estrada, Eduardo J. Delgado, Joel B. Alderete, Gonzalo A. Jaña
Quantum-connectivity descriptors in modeling solubility of environmentally important organic compounds. J. Comput. Chem. 25 (14) (2004)
Eduardo J. Delgado, Joel B. Alderete, Gonzalo A. Jaña
A Simple QSPR Model for Predicting Soil Sorption Coefficients of Polar and Nonpolar Organic Compounds from Molecular Formula. J. Chem. Inf. Comput. Sci. 43 (6) (2003)