| 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 | 106 | 2017 |
| Preclinical development of novel Rac1-GEF signaling inhibitors using a rational design approach in highly aggressive breast cancer cell lines G A Cardama, M J Comin, L Hornos, N Gonzalez, L Defelipe, ... Anti-Cancer Agents in Medicinal Chemistry (Formerly Current Medicinal …, 2014 | 89 | 2014 |
| Aromatic clusters in protein–protein and protein–drug complexes E Lanzarotti, LA Defelipe, MA Marti, AG Turjanski Journal of cheminformatics 12 (1), 30, 2020 | 67 | 2020 |
| Target-Pathogen: a structural bioinformatic approach to prioritize drug targets in pathogens EJ Sosa, G Burguener, E Lanzarotti, L Defelipe, L Radusky, AM Pardo, ... Nucleic acids research 46 (D1), D413-D418, 2018 | 64 | 2018 |
| 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 | 62 | 2019 |
| Juvenile hormone synthesis:“esterify then epoxidize” or “epoxidize then esterify”? Insights from the structural characterization of juvenile hormone acid methyltransferase LA Defelipe, E Dolghih, AE Roitberg, M Nouzova, JG Mayoral, ... Insect Biochemistry and Molecular Biology 41 (4), 228-235, 2011 | 61 | 2011 |
| FoldAffinity: binding affinities from nDSF experiments S Niebling, O Burastero, J Bürgi, C Günther, LA Defelipe, S Sander, ... Scientific Reports 11 (1), 9572, 2021 | 53 | 2021 |
| TuberQ: a Mycobacterium tuberculosis protein druggability database L Radusky, LA Defelipe, E Lanzarotti, J Luque, X Barril, MA Marti, ... Database 2014, 2014 | 51 | 2014 |
| Protein topology determines cysteine oxidation fate: the case of sulfenyl amide formation among protein families LA Defelipe, E Lanzarotti, D Gauto, MA Marti, AG Turjanski PLoS computational biology 11 (3), e1004051, 2015 | 49 | 2015 |
| QM/MM study of the C—C coupling reaction mechanism of CYP121, an essential Cytochrome p450 of Mycobacterium tuberculosis VG Dumas, LA Defelipe, AA Petruk, AG Turjanski, MA Marti Proteins: Structure, Function, and Bioinformatics 82 (6), 1004-1021, 2014 | 46 | 2014 |
| Thiol redox biochemistry: insights from computer simulations A Zeida, CM Guardia, P Lichtig, LL Perissinotti, LA Defelipe, A Turjanski, ... Biophysical reviews 6, 27-46, 2014 | 41 | 2014 |
| Molecular dynamics simulations provide atomistic insight into hydrogen exchange mass spectrometry experiments AA Petruk, LA Defelipe, RG Rodriguez Limardo, H Bucci, MA Marti, ... Journal of chemical theory and computation 9 (1), 658-669, 2013 | 41 | 2013 |
| Solvents to fragments to drugs: MD applications in drug design LA Defelipe, JP Arcon, CP Modenutti, MA Marti, AG Turjanski, X Barril Molecules 23 (12), 3269, 2018 | 37 | 2018 |
| eSPC: an online data-analysis platform for molecular biophysics O Burastero, S Niebling, LA Defelipe, C Günther, A Struve, ... Acta Crystallographica Section D: Structural Biology 77 (10), 1241-1250, 2021 | 36 | 2021 |
| New one-pot synthesis of anti-tuberculosis compounds inspired on isoniazid DG Ghiano, A Recio-Balsells, A Bortolotti, LA Defelipe, A Turjanski, ... European journal of medicinal chemistry 208, 112699, 2020 | 29 | 2020 |
| 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 | 29 | 2019 |
| 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 | 22 | 2019 |
| A whole genome bioinformatic approach to determine potential latent phase specific targets in Mycobacterium tuberculosis LA Defelipe, DF Do Porto, PIP Ramos, MF Nicolás, E Sosa, L Radusky, ... Tuberculosis 97, 181-192, 2016 | 22 | 2016 |
| FUNCTIONAL ANALYSIS OF A MOSQUITO SHORT‐CHAIN DEHYDROGENASE CLUSTER JG Mayoral, KT Leonard, M Nouzova, FG Noriega, LA Defelipe, ... Archives of insect biochemistry and physiology 82 (2), 96-115, 2013 | 21 | 2013 |
| Structural basis for the Pr-Pfr long-range signaling mechanism of a full-length bacterial phytochrome at the atomic level LH Otero, S Foscaldi, GT Antelo, GL Rosano, S Sirigu, S Klinke, ... Science Advances 7 (48), eabh1097, 2021 | 19 | 2021 |
Adrian TurjanskiProfessor of Bioinformatics, Department of Biological Chemistry, University of Buenos Airesqb.fcen.uba.ar의 이메일 확인됨