Lucas A. Defelipe

12 papers Journal 12
YearRankTypeTitle / Venue / Authors
2022 J jnl
Solvent Sites Improve Docking Performance of Protein-Protein Complexes and Protein-Protein Interface-Targeted Drugs.
J. Chem. Inf. Model.
Gonzalo F. Mayol, Lucas A. Defelipe, Juan Pablo Arcon, Adrian Gustavo Turjanski, Marcelo A. Marti
2022 J jnl
Specificity and Reactivity of
J. Chem. Inf. Model.
Osvaldo Burastero, Marisol Cabrera, Elias D. López, Lucas A. Defelipe, Juan Pablo Arcon, Rosario Durán, Marcelo A. Marti, Adrian Gustavo Turjanski
2020 J jnl
Aromatic clusters in protein-protein and protein-drug complexes.
J. Cheminformatics
Esteban Lanzarotti, Lucas A. Defelipe, Marcelo A. Marti, Adrian Gustavo Turjanski
2020 J jnl
Conformational and Reaction Dynamic Coupling in Histidine Kinases: Insights from Hybrid QM/MM Simulations.
J. Chem. Inf. Model.
Federico A. Olivieri, Osvaldo Burastero, Salvador I. Drusin, Lucas A. Defelipe, Diana E. Wetzler, Adrian Gustavo Turjanski, Marcelo A. Marti
2020 J jnl
Kinase Activation by Small Conformational Changes.
J. Chem. Inf. Model.
Elias D. López, Osvaldo Burastero, Juan Pablo Arcon, Lucas A. Defelipe, Natalie G. Ahn, Marcelo A. Marti, Adrian Gustavo Turjanski
2019 J jnl
AutoDock Bias: improving binding mode prediction and virtual screening using known protein-ligand interactions.
Bioinform.
Juan Pablo Arcon, Carlos P. Modenutti, Demian Avendaño, Elias D. López, Lucas A. Defelipe, Francesca Alessandra Ambrosio, Adrian Gustavo Turjanski, Stefano Forli, Marcelo A. Marti
2019 J jnl
Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening.
J. Chem. Inf. Model.
Juan Pablo Arcon, Lucas A. Defelipe, Elias D. López, Osvaldo Burastero, Carlos P. Modenutti, Xavier Barril, Marcelo A. Marti, Adrian Gustavo Turjanski
2018 J jnl
Correction to Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking and Allows Accurate Binding Free Energy Predictions.
J. Chem. Inf. Model.
Juan Pablo Arcon, Lucas A. Defelipe, Carlos P. Modenutti, Elias D. López, Daniel Alvarez-Garcia, Xavier Barril, Adrian Gustavo Turjanski, Marcelo A. Marti
2018 J jnl
Target-Pathogen: a structural bioinformatic approach to prioritize drug targets in pathogens.
Nucleic Acids Res.
Ezequiel J. Sosa, Germán Burguener, Esteban Lanzarotti, Lucas A. Defelipe, Leandro G. Radusky, Agustín M. Pardo, Marcelo A. Marti, Adrian Gustavo Turjanski, Darío Fernández Do Porto
2017 J jnl
Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions.
J. Chem. Inf. Model.
Juan Pablo Arcon, Lucas A. Defelipe, Carlos P. Modenutti, Elias D. López, Daniel Alvarez-Garcia, Xavier Barril, Adrian Gustavo Turjanski, Marcelo A. Marti
2015 J jnl
Protein Topology Determines Cysteine Oxidation Fate: The Case of Sulfenyl Amide Formation among Protein Families.
PLoS Comput. Biol.
Lucas A. Defelipe, Esteban Lanzarotti, Diego F. Gauto, Marcelo A. Marti, Adrian Gustavo Turjanski
2014 J jnl
TuberQ: a
Database J. Biol. Databases Curation
Leandro G. Radusky, Lucas A. Defelipe, Esteban Lanzarotti, F. Javier Luque, Xavier Barril, Marcelo A. Marti, Adrian Gustavo Turjanski