FoldAffinity: binding affinities from nDSF experiments
Niebling, Stephan, Burastero, Osvaldo, Bürgi, Jérôme, Günther, Christian, Defelipe, Lucas A, Sander, Simon, Gattkowski, Ellen, Anjanappa, Raghavendra, Wilmanns, Matthias, Springer, Sebastian, Tidow, Henning, García-Alai, María
Published in Scientific reports (05.05.2021)
Published in Scientific reports (05.05.2021)
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Journal Article
Aromatic clusters in protein–protein and protein–drug complexes
Lanzarotti, Esteban, Defelipe, Lucas A., Marti, Marcelo A., Turjanski, Adrián G.
Published in Journal of cheminformatics (08.05.2020)
Published in Journal of cheminformatics (08.05.2020)
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Journal Article
eSPC: an online data‐analysis platform for molecular biophysics
Burastero, Osvaldo, Niebling, Stephan, Defelipe, Lucas A., Günther, Christian, Struve, Angelica, Garcia Alai, Maria M.
Published in Acta crystallographica. Section D, Biological crystallography. (01.10.2021)
Published in Acta crystallographica. Section D, Biological crystallography. (01.10.2021)
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Journal Article
Solvents to Fragments to Drugs: MD Applications in Drug Design
Defelipe, Lucas A, Arcon, Juan Pablo, Modenutti, Carlos P, Marti, Marcelo A, Turjanski, Adrián G, Barril, Xavier
Published in Molecules (Basel, Switzerland) (11.12.2018)
Published in Molecules (Basel, Switzerland) (11.12.2018)
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Journal Article
AutoDock Bias: improving binding mode prediction and virtual screening using known protein–ligand interactions
Arcon, Juan Pablo, Modenutti, Carlos P, Avendaño, Demian, Lopez, Elias D, Defelipe, Lucas A, Ambrosio, Francesca Alessandra, Turjanski, Adrian G, Forli, Stefano, Marti, Marcelo A
Published in Bioinformatics (01.10.2019)
Published in Bioinformatics (01.10.2019)
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Journal Article
Solvent Sites Improve Docking Performance of Protein–Protein Complexes and Protein–Protein Interface-Targeted Drugs
Mayol, Gonzalo F., Defelipe, Lucas A., Arcon, Juan Pablo, Turjanski, Adrian G., Marti, Marcelo A.
Published in Journal of chemical information and modeling (08.08.2022)
Published in Journal of chemical information and modeling (08.08.2022)
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Journal Article
Molecular Dynamics in Mixed Solvents Reveals Protein–Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions
Arcon, Juan Pablo, Defelipe, Lucas A, Modenutti, Carlos P, López, Elias D, Alvarez-Garcia, Daniel, Barril, Xavier, Turjanski, Adrián G, Martí, Marcelo A
Published in Journal of chemical information and modeling (24.04.2017)
Published in Journal of chemical information and modeling (24.04.2017)
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Journal Article
New one-pot synthesis of anti-tuberculosis compounds inspired on isoniazid
Ghiano, Diego G., Recio-Balsells, Alejandro, Bortolotti, Ana, Defelipe, Lucas A., Turjanski, Adrián, Morbidoni, Héctor R., Labadie, Guillermo R.
Published in European journal of medicinal chemistry (15.12.2020)
Published in European journal of medicinal chemistry (15.12.2020)
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Journal Article
Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening
Arcon, Juan Pablo, Defelipe, Lucas A, Lopez, Elias D, Burastero, Osvaldo, Modenutti, Carlos P, Barril, Xavier, Marti, Marcelo A, Turjanski, Adrian G
Published in Journal of chemical information and modeling (26.08.2019)
Published in Journal of chemical information and modeling (26.08.2019)
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Journal Article
Specificity and Reactivity of Mycobacterium tuberculosis Serine/Threonine Kinases PknG and PknB
Burastero, Osvaldo, Cabrera, Marisol, Lopez, Elias D, Defelipe, Lucas A, Arcon, Juan Pablo, Durán, Rosario, Marti, Marcelo A, Turjanski, Adrian G
Published in Journal of chemical information and modeling (11.04.2022)
Published in Journal of chemical information and modeling (11.04.2022)
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Journal Article
Kinase Activation by Small Conformational Changes
Lopez, Elias D, Burastero, Osvaldo, Arcon, Juan P, Defelipe, Lucas A, Ahn, Natalie G, Marti, Marcelo A, Turjanski, Adrian G
Published in Journal of chemical information and modeling (24.02.2020)
Published in Journal of chemical information and modeling (24.02.2020)
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Journal Article
Structural and mechanistic comparison of the Cyclopropane Mycolic Acid Synthases (CMAS) protein family of Mycobacterium tuberculosis
Defelipe, Lucas A., Osman, Federico, Marti, Marcelo A., Turjanski, Adrián G.
Published in Biochemical and biophysical research communications (29.03.2018)
Published in Biochemical and biophysical research communications (29.03.2018)
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Journal Article
Conformational and Reaction Dynamic Coupling in Histidine Kinases: Insights from Hybrid QM/MM Simulations
Olivieri, Federico A, Burastero, Osvaldo, Drusin, Salvador I, Defelipe, Lucas A, Wetzler, Diana E, Turjanski, Adrián, Marti, Marcelo
Published in Journal of chemical information and modeling (24.02.2020)
Published in Journal of chemical information and modeling (24.02.2020)
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Journal Article
Target-Pathogen: a structural bioinformatic approach to prioritize drug targets in pathogens
Sosa, Ezequiel J, Burguener, Germán, Lanzarotti, Esteban, Defelipe, Lucas, Radusky, Leandro, Pardo, Agustín M, Marti, Marcelo, Turjanski, Adrián G, Fernández Do Porto, Darío
Published in Nucleic acids research (04.01.2018)
Published in Nucleic acids research (04.01.2018)
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Journal Article
Cosolvent Sites-Based Discovery of Mycobacterium Tuberculosis Protein Kinase G Inhibitors
Burastero, Osvaldo, Defelipe, Lucas A., Gola, Gabriel, Tateosian, Nancy L., Lopez, Elias D., Martinena, Camila Belen, Arcon, Juan Pablo, Traian, Martín Dodes, Wetzler, Diana E., Bento, Isabel, Barril, Xavier, Ramirez, Javier, Marti, Marcelo A., Garcia-Alai, Maria M., Turjanski, Adrián G.
Published in Journal of medicinal chemistry (28.07.2022)
Published in Journal of medicinal chemistry (28.07.2022)
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Journal Article
Deamidation drives molecular aging of the SARS-CoV-2 spike protein receptor-binding motif
Lorenzo, Ramiro, Defelipe, Lucas A., Aliperti, Lucio, Niebling, Stephan, Custódio, Tânia F., Löw, Christian, Schwarz, Jennifer J., Remans, Kim, Craig, Patricio O., Otero, Lisandro H., Klinke, Sebastián, García-Alai, María, Sánchez, Ignacio E., Alonso, Leonardo G.
Published in The Journal of biological chemistry (01.10.2021)
Published in The Journal of biological chemistry (01.10.2021)
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Journal Article
Gp29 LysA of mycobacteriophage TM4 can hydrolyze peptidoglycan through an N-acetyl-muramoyl-L-alanine amidase activity
Urdániz, Estefanía, Martín, Mariano, Payaslián, Florencia, Defelipe, Lucas Alfredo, Dodes, Martín, Martinez, Mariano, Alzari, Pedro M., Cabrera, Gabriela, Martí, Marcelo Adrián, Piuri, Mariana
Published in Biochimica et biophysica acta. Proteins and proteomics (01.02.2022)
Published in Biochimica et biophysica acta. Proteins and proteomics (01.02.2022)
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Journal Article
Multiscale approach to the activation and phosphotransfer mechanism of CpxA histidine kinase reveals a tight coupling between conformational and chemical steps
Marsico, Franco, Burastero, Osvaldo, Defelipe, Lucas A., Lopez, Elias Daniel, Arrar, Mehrnoosh, Turjanski, Adrián G., Marti, Marcelo A.
Published in Biochemical and biophysical research communications (29.03.2018)
Published in Biochemical and biophysical research communications (29.03.2018)
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Journal Article
QM/MM study of the C-C coupling reaction mechanism of CYP121, an essential Cytochrome p450 of Mycobacterium tuberculosis
Dumas, Victoria G., Defelipe, Lucas A., Petruk, Ariel A., Turjanski, Adrian G., Marti, Marcelo A.
Published in Proteins, structure, function, and bioinformatics (01.06.2014)
Published in Proteins, structure, function, and bioinformatics (01.06.2014)
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Journal Article