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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

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)

Elucidation of the Reaction Mechanism of Cavia porcellus l-Asparaginase: A QM/MM Study. - Leslie Sánchez; Fabiola E. Medina; Fernanda Mendoza; Camilo Febres-Molina; Gonzalo A. Jaña (J. Chem. Inf. Model., 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., 2023)