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2020 – today
- 2024
[j10]Juan S. Grassano
, Ignacio Pickering, Adrian E. Roitberg, Mariano C. González Lebrero, Dario A. Estrin, Jonathan Alexis Semelak:
Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach. J. Chem. Inf. Model. 64(10): 4047-4058 (2024)- 2023
- [j9]Federico N. Pedron, Andresa Messias, Ari Zeida, Adrian E. Roitberg, Dario A. Estrin:
Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field. J. Chem. Inf. Model. 63(2): 595-604 (2023) - 2020
- [j8]Jonathan Alexis Semelak, Federica Battistini, Rafael Radi, Madia Trujillo, Ari Zeida, Dario A. Estrin:
Multiscale Modeling of Thiol Overoxidation in Peroxiredoxins by Hydrogen Peroxide. J. Chem. Inf. Model. 60(2): 843-853 (2020)
2010 – 2019
- 2019
- [j7]Laia Julió Plana, Alejandro D. Nadra, Dario A. Estrin, F. Javier Luque, Luciana Capece:
Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations. J. Chem. Inf. Model. 59(1): 441-452 (2019) - 2016
- [j6]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) - [j5]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) - 2012
- [j4]Natali V. Di Russo, Dario A. Estrin, Marcelo A. Marti, Adrian E. Roitberg:
pH-Dependent Conformational Changes in Proteins and Their Effect on Experimental pKas: The Case of Nitrophorin 4. PLoS Comput. Biol. 8(11) (2012) - 2011
- [j3]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]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]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)
Coauthor Index
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