| Quantum‐connectivity descriptors in modeling solubility of environmentally important organic compounds E Estrada, EJ Delgado, JB Alderete, GA Jaña Journal of computational chemistry 25 (14), 1787-1796, 2004 | 33 | 2004 |
| A simple QSPR model for predicting soil sorption coefficients of polar and nonpolar organic compounds from molecular formula EJ Delgado, JB Alderete, GA Jaña Journal of chemical information and computer sciences 43 (6), 1928-1932, 2003 | 22 | 2003 |
| Computational study on the carboligation reaction of acetohidroxyacid synthase: New approach on the role of the HEThDP− intermediate G Jaña, V Jiménez, J Villà‐Freixa, X Prat‐Resina, E Delgado, J Alderete Proteins: Structure, Function, and Bioinformatics 78 (7), 1774-1788, 2010 | 19 | 2010 |
| A QM/MM approach on the structural and stereoelectronic factors governing glycosylation by GTF-SI from Streptococcus mutans GA Jaña, F Mendoza, MI Osorio, JB Alderete, PA Fernandes, MJ Ramos, ... Organic & biomolecular chemistry 16 (14), 2438-2447, 2018 | 16 | 2018 |
| Structural insight into the role of Gln293Met mutation on the Peloruside A/Laulimalide association with αβ-tubulin from molecular dynamics simulations, binding free energy … MA Zúñiga, JB Alderete, GA Jaña, VA Jiménez Journal of Computer-Aided Molecular Design 31, 643-652, 2017 | 12 | 2017 |
| A QM/MM study on the last two steps of the catalytic cycle of acetohydroxyacid synthase G Jaña, V Jiménez, J Villà-Freixa, X Prat-Resina, E Delgado, JB Alderete Computational and Theoretical Chemistry 966 (1-3), 159-166, 2011 | 12 | 2011 |
| QM/MM study of a VIM-1 metallo-β-lactamase enzyme: The catalytic reaction mechanism FE Medina, GA Jaña ACS Catalysis 12 (1), 36-47, 2021 | 10 | 2021 |
| Modulation of glucan‐enzyme interactions by domain V in GTF‐SI from Streptococcus mutans MI Osorio, MA Zúñiga, F Mendoza, GA Jaña, VA Jiménez Proteins: Structure, Function, and Bioinformatics 87 (1), 74-80, 2019 | 10 | 2019 |
| Computer-assisted study on the reaction between pyruvate and ylide in the pathway leading to lactyl–ThDP O Alvarado, G Jaña, EJ Delgado Journal of computer-aided molecular design 26, 977-982, 2012 | 10 | 2012 |
| Unveiling the dynamical and structural features that determine the orientation of the acceptor substrate in the landomycin glycosyltransferase LanGT2 and its variant with C … F Mendoza, GA Jaña Journal of Chemical Information and Modeling 60 (2), 933-943, 2019 | 9 | 2019 |
| The role of conserved arginine in the GH70 family: a computational study of the structural features and their implications on the catalytic mechanism of GTF-SI from … L Sánchez, F Mendoza, JB Alderete, VA Jiménez, GA Jaña Organic & biomolecular chemistry 17 (25), 6269-6276, 2019 | 9 | 2019 |
| Quantitative prediction of solvation free energy in octanol of organic compounds EJ Delgado, GA Jaña International Journal of Molecular Sciences 10 (3), 1031-1044, 2009 | 9 | 2009 |
| Density-functional study on the equilibria in the ThDP activation EJ Delgado, JB Alderete, GA Jaña Journal of molecular modeling 17, 2735-2739, 2011 | 8 | 2011 |
| Mechanism-Based Rational Discovery and In Vitro Evaluation of Novel Microtubule Stabilizing Agents with Non-Taxol-Competitive Activity M Zúñiga-Bustos, PA Vásquez, GA Jaña, JL Guzmán, JB Alderete, ... Journal of Chemical Information and Modeling 60 (6), 3204-3213, 2020 | 7 | 2020 |
| Catalytic role of Gln202 in the carboligation reaction mechanism of yeast AHAS: a QM/MM study F Mendoza, FE Medina, VA Jiménez, GA Jaña Journal of Chemical Information and Modeling 60 (2), 915-922, 2019 | 7 | 2019 |
| Molecular modeling study on the differential microtubule‐stabilizing effect in singly‐and doubly‐bonded complexes with peloruside A and paclitaxel MA Zúñiga, JB Alderete, GA Jaña, KR Navarrete, VA Jiménez Proteins: Structure, Function, and Bioinformatics 87 (8), 668-678, 2019 | 7 | 2019 |
| Modulation of lateral and longitudinal interdimeric interactions in microtubule models by Laulimalide and Peloruside A association: A molecular modeling approach on the … MA Zúñiga, JB Alderete, GA Jaña, PA Fernandez, MJ Ramos, VA Jiménez Chemical Biology & Drug Design 91 (5), 1042-1055, 2018 | 7 | 2018 |
| New insights on the reaction pathway leading to Lactyl-ThDP: a theoretical approach I Lizana, GA Jaña, EJ Delgado Journal of Chemical Information and Modeling 55 (8), 1640-1644, 2015 | 7 | 2015 |
| Innovative use of a tablet device to deliver instruction in undergraduate chemistry lectures GA Jaña, W Cardona, VA Jiménez Química Nova 38, 595-598, 2015 | 7 | 2015 |
| How important is the synclinal conformation of sulfonylureas to explain the inhibition of AHAS: a theoretical study GA Jaña, EJ Delgado, FE Medina Journal of Chemical Information and Modeling 54 (3), 926-932, 2014 | 7 | 2014 |
Jordi Villà i Freixa (ORCID:0000-0002-...Universitat de Vic - Universitat Central de Catalunya (grid.440820.a /ROR 006zjws59)Dirección de correo verificada de uvic.cat
