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Organic & Biomolecular Chemistry|June 16, 2021
The inverting mechanism of the metal ion-independent LanGT2: the first step to understand the glycosylation of natural product antibiotic precursors through QM/MM simulationsFernanda Mendoza, Gonzalo A JañaJournal of Chemical Information and Modeling|December 5, 2019
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 ActivityFernanda Mendoza, Gonzalo A JañaInternational Journal of Molecular Sciences|April 29, 2009
Quantitative prediction of solvation free energy in octanol of organic compoundsEduardo J Delgado, Gonzalo A JañaJournal of Molecular Modeling|June 25, 2013
Electron density reactivity indexes of the tautomeric/ionization forms of thiamin diphosphateGonzalo A Jaña, Eduardo J DelgadoJournal of Chemical Information and Modeling|July 30, 2015
New Insights on the Reaction Pathway Leading to Lactyl-ThDP: A Theoretical ApproachIgnacio Lizana, Gonzalo A Jaña, Eduardo J DelgadoJournal of Computational Chemistry|January 8, 2014
A QM/MM study on the reaction pathway leading to 2-aceto-2-hydroxybutyrate in the catalytic cycle of AHASLeslie Sánchez, Gonzalo A Jaña, Eduardo J DelgadoJournal of Molecular Modeling|May 12, 2011
Density-functional study on the equilibria in the ThDP activationEduardo J Delgado, Joel B Alderete, Gonzalo A JañaJournal of Chemical Information and Computer Sciences|November 25, 2003
A simple QSPR model for predicting soil sorption coefficients of polar and nonpolar organic compounds from molecular formulaEduardo J Delgado, Joel B Alderete, Gonzalo A JañaJournal of Chemical Information and Modeling|February 20, 2014
How important is the synclinal conformation of sulfonylureas to explain the inhibition of AHAS: a theoretical studyGonzalo A Jaña, Eduardo J Delgado, Fabiola E MedinaOrganic & Biomolecular Chemistry|November 28, 2023
Resveratrol glucosylation by GTF-SI from <i>Streptococcus mutans</i>: computational insights into a GH70 family enzymeCamilo Febres-Molina, Xavier Prat-Resina, Gonzalo A JañaPageof 3