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Marcelo A. Marti

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2020 – today

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2024
[j23]
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Camila M. Clemente, Juan M. Prieto, Marcelo A. Marti:
Unlocking Precision Docking for Metalloproteins. J. Chem. Inf. Model. 64(5): 1581-1592 (2024)
2023
[j22]
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Camila M. Clemente, Luciana Capece, Marcelo A. Marti:
Best Practices on QM/MM Simulations of Biological Systems. J. Chem. Inf. Model. 63(9): 2609-2627 (2023)
2022
[j21]
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Osvaldo Burastero, Marisol Cabrera, Elias D. López, Lucas A. Defelipe, Juan Pablo Arcon, Rosario Durán, Marcelo A. Marti, Adrian Gustavo Turjanski:
Specificity and Reactivity of Mycobacterium tuberculosis Serine/Threonine Kinases PknG and PknB. J. Chem. Inf. Model. 62(7): 1723-1733 (2022)
[j20]
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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): 3577-3588 (2022)
2020
[j19]
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Esteban Lanzarotti, Lucas A. Defelipe, Marcelo A. Marti, Adrian Gustavo Turjanski:
Aromatic clusters in protein-protein and protein-drug complexes. J. Cheminformatics 12(1): 30 (2020)
[j18]
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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): 821-832 (2020)
[j17]
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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): 833-842 (2020)

2010 – 2019

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2019
[j16]
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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): 3836-3838 (2019)
[j15]
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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): 3572-3583 (2019)
2018
[j14]
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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): 1312 (2018)
[j13]
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  - journals/nar/SosaBLDRPMTP18
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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): D413-D418 (2018)
2017
[j12]
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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): 846-863 (2017)
[j11]
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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): 1741-1746 (2017)
2016
[j10]
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Leandro E. Lombardi, Marcelo A. Marti, Luciana Capece:
CG2AA: backmapping protein coarse-grained structures. Bioinform. 32(8): 1235-1237 (2016)
[j9]
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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): 1805-1813 (2016)
[j8]
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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)
2015
[j7]
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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): 3697-3699 (2015)
[j6]
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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)
2014
[j5]
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Leandro G. Radusky, Lucas A. Defelipe, Esteban Lanzarotti, F. Javier Luque, Xavier Barril, Marcelo A. Marti, Adrian Gustavo Turjanski:
TuberQ: a Mycobacterium tuberculosis protein druggability database. Database J. Biol. Databases Curation 2014 (2014)
2012
[j4]
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Natali V. Di Russo, Dario A. Estrin, Marcelo A. Marti, Adrian E. Roitberg:
pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pK_as: The Case of Nitrophorin 4. PLoS Comput. Biol. 8(11) (2012)
2011
[j3]
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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): 2219-2231 (2011)
[j2]
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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): 1623-1633 (2011)
[j1]
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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): 1918-1930 (2011)

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