Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systems. - Candide Champion; Stephen J. Barigye; Wanlei Wei; Zhaomin Liu; Paul Labute; Nicolas Moitessier (J. Chem. Inf. Model., 2019)

Torsional Energy Barriers of Biaryls Could Be Predicted by Electron Richness/Deficiency of Aromatic Rings; Advancement of Molecular Mechanics toward Atom-Type Independence. - Wanlei Wei; Candide Champion; Zhaomin Liu; Stephen J. Barigye; Paul Labute; Nicolas Moitessier (J. Chem. Inf. Model., 2019)

Use of Extended-Hückel Descriptors for Rapid and Accurate Predictions of Conjugated Torsional Energy Barriers. - Wanlei Wei; Candide Champion; Stephen J. Barigye; Zhaomin Liu; Paul Labute; Nicolas Moitessier (J. Chem. Inf. Model., 2020)

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)