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)

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)

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)

Thermal Stability of Globins: Implications of Flexibility and Heme Coordination Studied by Molecular Dynamics Simulations. - Laia Julió Plana; Alejandro D. Nadra; Dario A. Estrin; F. Javier Luque; Luciana Capece (J. Chem. Inf. Model., 2019)

Multiscale Modeling of Thiol Overoxidation in Peroxiredoxins by Hydrogen Peroxide. - Jonathan Alexis Semelak; Federica Battistini; Rafael Radi; Madia Trujillo; Ari Zeida; Dario A. Estrin (J. Chem. Inf. Model., 2020)

Novel Lennard-Jones Parameters for Cysteine and Selenocysteine in the AMBER Force Field. - Federico N. Pedron; Andresa Messias; Ari Zeida; Adrian E. Roitberg; Dario A. Estrin (J. Chem. Inf. Model., 2023)

Assessment of Embedding Schemes in a Hybrid Machine Learning/Classical Potentials (ML/MM) Approach. - Juan S. Grassano; Ignacio Pickering; Adrian E. Roitberg; Mariano C. González Lebrero; Dario A. Estrin; Jonathan Alexis Semelak (J. Chem. Inf. Model., 2024)