Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins. - Flavio Forti; Leonardo Boechi; Dario A. Estrin; Marcelo A. Marti (J. Comput. Chem., 2011)

An Integrated Computational Analysis of the Structure, Dynamics, and Ligand Binding Interactions of the Human Galectin Network. - Carlos M. A. Guardia; Diego F. Gauto; Santiago Di Lella; Gabriel A. Rabinovich; Marcelo A. Marti; Dario A. Estrin (J. Chem. Inf. Model., 2011)

Aromatic-Aromatic Interactions in Proteins: Beyond the Dimer. - Esteban Lanzarotti; Rolf R. Biekofsky; Dario A. Estrin; Marcelo A. Marti; Adrian Gustavo Turjanski (J. Chem. Inf. Model., 2011)

pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pKas: The Case of Nitrophorin 4. - Natali V. Di Russo; Dario A. Estrin; Marcelo A. Marti; Adrian E. Roitberg (PLoS Comput. Biol., 2012)

TuberQ: a Mycobacterium tuberculosis protein druggability database. - Leandro G. Radusky; Lucas A. Defelipe; Esteban Lanzarotti; F. Javier Luque; Xavier Barril; Marcelo A. Marti; Adrian Gustavo Turjanski (Database J. Biol. Databases Curation, 2014)

WATCLUST: a tool for improving the design of drugs based on protein-water interactions. - Elias D. López; Juan Pablo Arcon; Diego F. Gauto; Ariel A. Petruk; Carlos P. Modenutti; Victoria G. Dumas; Marcelo A. Marti; Adrian Gustavo Turjanski (Bioinform., 2015)

Protein Topology Determines Cysteine Oxidation Fate: The Case of Sulfenyl Amide Formation among Protein Families. - Lucas A. Defelipe; Esteban Lanzarotti; Diego F. Gauto; Marcelo A. Marti; Adrian Gustavo Turjanski (PLoS Comput. Biol., 2015)

A quantitative model for oxygen uptake and release in a family of hemeproteins. - Juan P. Bustamante; María E. Szretter; Mariela Sued; Marcelo A. Marti; Dario A. Estrin; Leonardo Boechi (Bioinform., 2016)

CG2AA: backmapping protein coarse-grained structures. - Leandro E. Lombardi; Marcelo A. Marti; Luciana Capece (Bioinform., 2016)

Evolutionary and Functional Relationships in the Truncated Hemoglobin Family. - Juan P. Bustamante; Leandro G. Radusky; Leonardo Boechi; Dario A. Estrin; Arjen ten Have; Marcelo A. Marti (PLoS Comput. Biol., 2016)

Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions. - Juan Pablo Arcon; Lucas A. Defelipe; Carlos P. Modenutti; Elias D. López; Daniel Alvarez-Garcia; Xavier Barril; Adrian Gustavo Turjanski; Marcelo A. Marti (J. Chem. Inf. Model., 2017)

LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening. - Leandro G. Radusky; Sergio Ruiz-Carmona; Carlos P. Modenutti; Xavier Barril; Adrian Gustavo Turjanski; Marcelo A. Marti (J. Chem. Inf. Model., 2017)

Correction to Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking and Allows Accurate Binding Free Energy Predictions. - Juan Pablo Arcon; Lucas A. Defelipe; Carlos P. Modenutti; Elias D. López; Daniel Alvarez-Garcia; Xavier Barril; Adrian Gustavo Turjanski; Marcelo A. Marti (J. Chem. Inf. Model., 2018)

Target-Pathogen: a structural bioinformatic approach to prioritize drug targets in pathogens. - 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 (Nucleic Acids Res., 2018)

AutoDock Bias: improving binding mode prediction and virtual screening using known protein-ligand interactions. - 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 (Bioinform., 2019)

Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening. - Juan Pablo Arcon; Lucas A. Defelipe; Elias D. López; Osvaldo Burastero; Carlos P. Modenutti; Xavier Barril; Marcelo A. Marti; Adrian Gustavo Turjanski (J. Chem. Inf. Model., 2019)

Aromatic clusters in protein-protein and protein-drug complexes. - Esteban Lanzarotti; Lucas A. Defelipe; Marcelo A. Marti; Adrian Gustavo Turjanski (J. Cheminformatics, 2020)

Kinase Activation by Small Conformational Changes. - Elias D. López; Osvaldo Burastero; Juan Pablo Arcon; Lucas A. Defelipe; Natalie G. Ahn; Marcelo A. Marti; Adrian Gustavo Turjanski (J. Chem. Inf. Model., 2020)

Conformational and Reaction Dynamic Coupling in Histidine Kinases: Insights from Hybrid QM/MM Simulations. - Federico A. Olivieri; Osvaldo Burastero; Salvador I. Drusin; Lucas A. Defelipe; Diana E. Wetzler; Adrian Gustavo Turjanski; Marcelo A. Marti (J. Chem. Inf. Model., 2020)

Specificity and Reactivity of Mycobacterium tuberculosis Serine/Threonine Kinases PknG and PknB. - Osvaldo Burastero; Marisol Cabrera; Elias D. López; Lucas A. Defelipe; Juan Pablo Arcon; Rosario Durán; Marcelo A. Marti; Adrian Gustavo Turjanski (J. Chem. Inf. Model., 2022)

Solvent Sites Improve Docking Performance of Protein-Protein Complexes and Protein-Protein Interface-Targeted Drugs. - Gonzalo F. Mayol; Lucas A. Defelipe; Juan Pablo Arcon; Adrian Gustavo Turjanski; Marcelo A. Marti (J. Chem. Inf. Model., 2022)

Best Practices on QM/MM Simulations of Biological Systems. - Camila M. Clemente; Luciana Capece; Marcelo A. Marti (J. Chem. Inf. Model., 2023)

Unlocking Precision Docking for Metalloproteins. - Camila M. Clemente; Juan M. Prieto; Marcelo A. Marti (J. Chem. Inf. Model., 2024)