On the Interpretation of subtilisin Carlsberg Time-Resolved Fluorescence Anisotropy Decays: Modeling with Classical Simulations. - Alvaro J. Lopez; Emília P. Barros; Leandro Martínez (J. Chem. Inf. Model., 2020)

AI-driven multiscale simulations illuminate mechanisms of SARS-CoV-2 spike dynamics. - Lorenzo Casalino; Abigail C. Dommer; Zied Gaieb; Emília P. Barros; Terra Sztain; Surl-Hee Ahn; Anda Trifan; Alexander Brace; Anthony T. Bogetti; Austin Clyde; Heng Ma; Hyungro Lee; et al. (Int. J. High Perform. Comput. Appl., 2021)

Relative free-energy calculations for scaffold hopping-type transformations with an automated RE-EDS sampling procedure. - Benjamin Ries; Karl Normak; R. Gregor Weiß; Salomé Rieder; Emília P. Barros; Candide Champion; Gerhard König; Sereina Riniker (J. Comput. Aided Mol. Des., 2022)

Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules. - Salomé Rieder; Benjamin Ries; Kay Schaller; Candide Champion; Emília P. Barros; Philippe H. Hünenberger; Sereina Riniker (J. Chem. Inf. Model., 2022)

Accounting for Solvation Correlation Effects on the Thermodynamics of Water Networks in Protein Cavities. - Emília P. Barros; Benjamin Ries; Candide Champion; Salomé Rieder; Sereina Riniker (J. Chem. Inf. Model., 2023)

Accelerating Alchemical Free Energy Prediction Using a Multistate Method: Application to Multiple Kinases. - Candide Champion; René Gall; Benjamin Ries; Salomé Rieder; Emília P. Barros; Sereina Riniker (J. Chem. Inf. Model., 2023)