Marcelo A. Marti

Publication Activity (10 Years)

Years Active: 2011-2024
Publications (10 Years): 18

Top Topics

Biological Systems

Virtual Screening

Protein Protein

Molecular Dynamics

Top Venues

J. Chem. Inf. Model.

PLoS Comput. Biol.

Database J. Biol. Databases Curation

Publications

Camila M. Clemente, Juan M. Prieto, Marcelo A. Marti
Unlocking Precision Docking for Metalloproteins. J. Chem. Inf. Model. 64 (5) (2024)
Camila M. Clemente, Luciana Capece, Marcelo A. Marti
Best Practices on QM/MM Simulations of Biological Systems. J. Chem. Inf. Model. 63 (9) (2023)
Gonzalo F. Mayol, Lucas A. Defelipe, Juan Pablo Arcon, Adrian Gustavo Turjanski, Marcelo A. Marti
Solvent Sites Improve Docking Performance of Protein-Protein Complexes and Protein-Protein Interface-Targeted Drugs. J. Chem. Inf. Model. 62 (15) (2022)
Osvaldo Burastero, Marisol Cabrera, Elias D. López, Lucas A. Defelipe, Juan Pablo Arcon, Rosario Durán, Marcelo A. Marti, Adrian Gustavo Turjanski
Serine/Threonine Kinases PknG and PknB. J. Chem. Inf. Model. 62 (7) (2022)
Esteban Lanzarotti, Lucas A. Defelipe, Marcelo A. Marti, Adrian Gustavo Turjanski
Aromatic clusters in protein-protein and protein-drug complexes. J. Cheminformatics 12 (1) (2020)
Elias D. López, Osvaldo Burastero, Juan Pablo Arcon, Lucas A. Defelipe, Natalie G. Ahn, Marcelo A. Marti, Adrian Gustavo Turjanski
Kinase Activation by Small Conformational Changes. J. Chem. Inf. Model. 60 (2) (2020)
Federico A. Olivieri, Osvaldo Burastero, Salvador I. Drusin, Lucas A. Defelipe, Diana E. Wetzler, Adrian Gustavo Turjanski, Marcelo A. Marti
Conformational and Reaction Dynamic Coupling in Histidine Kinases: Insights from Hybrid QM/MM Simulations. J. Chem. Inf. Model. 60 (2) (2020)
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
AutoDock Bias: improving binding mode prediction and virtual screening using known protein-ligand interactions. Bioinform. 35 (19) (2019)
Juan Pablo Arcon, Lucas A. Defelipe, Elias D. López, Osvaldo Burastero, Carlos P. Modenutti, Xavier Barril, Marcelo A. Marti, Adrian Gustavo Turjanski
Cosolvent-Based Protein Pharmacophore for Ligand Enrichment in Virtual Screening. J. Chem. Inf. Model. 59 (8) (2019)
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
Target-Pathogen: a structural bioinformatic approach to prioritize drug targets in pathogens. Nucleic Acids Res. 46 (Database-Issue) (2018)
Juan Pablo Arcon, Lucas A. Defelipe, Carlos P. Modenutti, Elias D. López, Daniel Alvarez-Garcia, Xavier Barril, Adrian Gustavo Turjanski, Marcelo A. Marti
Correction to Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking and Allows Accurate Binding Free Energy Predictions. J. Chem. Inf. Model. 58 (6) (2018)
Juan Pablo Arcon, Lucas A. Defelipe, Carlos P. Modenutti, Elias D. López, Daniel Alvarez-Garcia, Xavier Barril, Adrian Gustavo Turjanski, Marcelo A. Marti
Molecular Dynamics in Mixed Solvents Reveals Protein-Ligand Interactions, Improves Docking, and Allows Accurate Binding Free Energy Predictions. J. Chem. Inf. Model. 57 (4) (2017)
Leandro G. Radusky, Sergio Ruiz-Carmona, Carlos P. Modenutti, Xavier Barril, Adrian Gustavo Turjanski, Marcelo A. Marti
LigQ: A Webserver to Select and Prepare Ligands for Virtual Screening. J. Chem. Inf. Model. 57 (8) (2017)
Juan P. Bustamante, Leandro G. Radusky, Leonardo Boechi, Dario A. Estrin, Arjen ten Have, Marcelo A. Marti
Evolutionary and Functional Relationships in the Truncated Hemoglobin Family. PLoS Comput. Biol. 12 (1) (2016)
Leandro E. Lombardi, Marcelo A. Marti, Luciana Capece
CG2AA: backmapping protein coarse-grained structures. Bioinform. 32 (8) (2016)
Juan P. Bustamante, María E. Szretter, Mariela Sued, Marcelo A. Marti, Dario A. Estrin, Leonardo Boechi
A quantitative model for oxygen uptake and release in a family of hemeproteins. Bioinform. 32 (12) (2016)
Lucas A. Defelipe, Esteban Lanzarotti, Diego F. Gauto, Marcelo A. Marti, Adrian Gustavo Turjanski
Protein Topology Determines Cysteine Oxidation Fate: The Case of Sulfenyl Amide Formation among Protein Families. PLoS Comput. Biol. 11 (3) (2015)
Elias D. López, Juan Pablo Arcon, Diego F. Gauto, Ariel A. Petruk, Carlos P. Modenutti, Victoria G. Dumas, Marcelo A. Marti, Adrian Gustavo Turjanski
WATCLUST: a tool for improving the design of drugs based on protein-water interactions. Bioinform. 31 (22) (2015)
Leandro G. Radusky, Lucas A. Defelipe, Esteban Lanzarotti, F. Javier Luque, Xavier Barril, Marcelo A. Marti, Adrian Gustavo Turjanski
protein druggability database. Database J. Biol. Databases Curation 2014 (2014)
Natali V. Di Russo, Dario A. Estrin, Marcelo A. Marti, Adrian E. Roitberg
s: The Case of Nitrophorin 4. PLoS Comput. Biol. 8 (11) (2012)
Carlos M. A. Guardia, Diego F. Gauto, Santiago Di Lella, Gabriel A. Rabinovich, Marcelo A. Marti, Dario A. Estrin
An Integrated Computational Analysis of the Structure, Dynamics, and Ligand Binding Interactions of the Human Galectin Network. J. Chem. Inf. Model. 51 (8) (2011)
Esteban Lanzarotti, Rolf R. Biekofsky, Dario A. Estrin, Marcelo A. Marti, Adrian Gustavo Turjanski
Aromatic-Aromatic Interactions in Proteins: Beyond the Dimer. J. Chem. Inf. Model. 51 (7) (2011)
Flavio Forti, Leonardo Boechi, Dario A. Estrin, Marcelo A. Marti
Comparing and combining implicit ligand sampling with multiple steered molecular dynamics to study ligand migration processes in heme proteins. J. Comput. Chem. 32 (10) (2011)