Marcelo A. Marti

According to our database, Marcelo A. Marti authored at least 25 papers between 2011 and 2026.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of five.

2026

Best Practices in Mixed-Solvent Molecular Dynamics and Solvent-Site-Biased Docking.

Juan M. Prieto, Jose A. D. Cuellar Estrada, Camila M. Clemente, Marcelo A. Marti

J. Chem. Inf. Model., 2026

2025

Beyond Tanimoto: a learned bioactivity similarity index enhances ligand discovery.

Gustavo Schottlender, Juan M. Prieto, Marcelo A. Marti, Darío Fernández Do Porto

Frontiers Bioinform., 2025

2024

Unlocking Precision Docking for Metalloproteins.

Camila M. Clemente, Juan M. Prieto, Marcelo A. Marti

J. Chem. Inf. Model., March, 2024

2023

Best Practices on QM/MM Simulations of Biological Systems.

Camila M. Clemente, Luciana Capece, Marcelo A. Marti

J. Chem. Inf. Model., May, 2023

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

Specificity and Reactivity of <i>Mycobacterium tuberculosis</i> 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

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

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

Aromatic clusters in protein-protein and protein-drug complexes.

Esteban Lanzarotti, Lucas A. Defelipe, Marcelo A. Marti, Adrian Gustavo Turjanski

J. Cheminformatics, 2020

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

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

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

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

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., August, 2017

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

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

CG2AA: backmapping protein coarse-grained structures.

Leandro E. Lombardi, Marcelo A. Marti, Luciana Capece

Bioinform., 2016

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

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

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

2014

TuberQ: a <i>Mycobacterium tuberculosis</i> 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

2012

pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pK_as: The Case of Nitrophorin 4.

Natali V. Di Russo, Dario A. Estrin, Marcelo A. Marti, Adrian E. Roitberg

PLoS Comput. Biol., 2012

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

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

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