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)

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)