Marcelo A. Marti

24 papers Journal 24
YearRankTypeTitle / Venue / Authors
2025 J jnl
Beyond Tanimoto: a learned bioactivity similarity index enhances ligand discovery.
Frontiers Bioinform.
Gustavo Schottlender, Juan M. Prieto, Marcelo A. Marti, Darío Fernández Do Porto
2024 J jnl
Unlocking Precision Docking for Metalloproteins.
J. Chem. Inf. Model.
Camila M. Clemente, Juan M. Prieto, Marcelo A. Marti
2023 J jnl
Best Practices on QM/MM Simulations of Biological Systems.
J. Chem. Inf. Model.
Camila M. Clemente, Luciana Capece, Marcelo A. Marti
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
LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening.
J. Chem. Inf. Model.
Leandro G. Radusky, Sergio Ruiz-Carmona, Carlos P. Modenutti, Xavier Barril, Adrian Gustavo Turjanski, Marcelo A. Marti
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
2016 J jnl
A quantitative model for oxygen uptake and release in a family of hemeproteins.
Bioinform.
Juan P. Bustamante, María E. Szretter, Mariela Sued, Marcelo A. Marti, Dario A. Estrin, Leonardo Boechi
2016 J jnl
CG2AA: backmapping protein coarse-grained structures.
Bioinform.
Leandro E. Lombardi, Marcelo A. Marti, Luciana Capece
2016 J jnl
Evolutionary and Functional Relationships in the Truncated Hemoglobin Family.
PLoS Comput. Biol.
Juan P. Bustamante, Leandro G. Radusky, Leonardo Boechi, Dario A. Estrin, Arjen ten Have, 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
2015 J jnl
WATCLUST: a tool for improving the design of drugs based on protein-water interactions.
Bioinform.
Elias D. López, Juan Pablo Arcon, Diego F. Gauto, Ariel A. Petruk, Carlos P. Modenutti, Victoria G. Dumas, 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
2012 J jnl
pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pK
PLoS Comput. Biol.
Natali V. Di Russo, Dario A. Estrin, Marcelo A. Marti, Adrian E. Roitberg
2011 J jnl
An Integrated Computational Analysis of the Structure, Dynamics, and Ligand Binding Interactions of the Human Galectin Network.
J. Chem. Inf. Model.
Carlos M. A. Guardia, Diego F. Gauto, Santiago Di Lella, Gabriel A. Rabinovich, Marcelo A. Marti, Dario A. Estrin
2011 J jnl
Aromatic-Aromatic Interactions in Proteins: Beyond the Dimer.
J. Chem. Inf. Model.
Esteban Lanzarotti, Rolf R. Biekofsky, Dario A. Estrin, Marcelo A. Marti, Adrian Gustavo Turjanski
2011 J jnl
Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins.
J. Comput. Chem.
Flavio Forti, Leonardo Boechi, Dario A. Estrin, Marcelo A. Marti