| Molecular dynamics in mixed solvents reveals protein–ligand interactions, improves docking, and allows accurate binding free energy predictions JP Arcon, LA Defelipe, CP Modenutti, ED López, D Alvarez-Garcia, ... Journal of chemical information and modeling 57 (4), 846-863, 2017 | 92 | 2017 |
| WATCLUST: a tool for improving the design of drugs based on protein-water interactions ED Lopez, JP Arcon, DF Gauto, AA Petruk, CP Modenutti, VG Dumas, ... Bioinformatics 31 (22), 3697-3699, 2015 | 57 | 2015 |
| AutoDock Bias: improving binding mode prediction and virtual screening using known protein–ligand interactions JP Arcon, CP Modenutti, D Avendaño, ED Lopez, LA Defelipe, ... Bioinformatics 35 (19), 3836-3838, 2019 | 52 | 2019 |
| Cosolvent-based protein pharmacophore for ligand enrichment in virtual screening JP Arcon, LA Defelipe, ED Lopez, O Burastero, CP Modenutti, X Barril, ... Journal of Chemical Information and Modeling 59 (8), 3572-3583, 2019 | 27 | 2019 |
| Phosphorylation or mutation of the ERK2 activation loop alters oligonucleotide binding AC McReynolds, AS Karra, Y Li, ED Lopez, AG Turjanski, E Dioum, ... Biochemistry 55 (12), 1909-1917, 2016 | 22 | 2016 |
| Kinase activation by small conformational changes ED Lopez, O Burastero, JP Arcon, LA Defelipe, NG Ahn, MA Marti, ... Journal of chemical information and modeling 60 (2), 821-832, 2019 | 19 | 2019 |
| Multiscale approach to the activation and phosphotransfer mechanism of CpxA histidine kinase reveals a tight coupling between conformational and chemical steps F Marsico, O Burastero, LA Defelipe, ED Lopez, M Arrar, AG Turjanski, ... Biochemical and biophysical research communications 498 (2), 305-312, 2018 | 11 | 2018 |
| Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors O Burastero, LA Defelipe, G Gola, NL Tateosian, ED Lopez, CB Martinena, ... Journal of medicinal chemistry 65 (14), 9691-9705, 2022 | 5 | 2022 |
| Specificity and Reactivity of Mycobacterium tuberculosis Serine/Threonine Kinases PknG and PknB O Burastero, M Cabrera, ED Lopez, LA Defelipe, JP Arcon, R Durán, ... Journal of Chemical Information and Modeling 62 (7), 1723-1733, 2022 | 3 | 2022 |
| Correction to Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking and Allows Accurate Binding Free Energy Predictions JP Arcon, LA Defelipe, CP Modenutti, ED López, D Alvarez Garcia, ... Journal of Chemical Information and Modeling 58 (6), 1312-1312, 2018 | 1 | 2018 |
| Novel Mycobacterium tuberculosis PknG inhibitors. A computational-experimental study O Burastero, L Defelipe, J Arcon, E Lopez, X Barril, M Marti, A Turjanski International Journal of Infectious Diseases 73, 345-346, 2018 | | 2018 |
| Estudio de la relación estructura-función en Proteínas quinasa ED López | | 2017 |
| Water sites improve docking prediction for hydrophilic drugs ED Lopez, JP Arcon | | 2015 |
| Supplementary Information AutoDock Bias: improving binding mode prediction and virtual screening using known protein-ligand interactions JP Arcon, CP Modenutti, D Avendano, ED Lopez, LA Defelipe, ... | | |
Adrian TurjanskiProfessor of Bioinformatics, Department of Biological Chemistry, University of Buenos AiresПотвърден имейл адрес: qb.fcen.uba.ar
