Binding mode prediction and MD/MMPBSA-based free energy ranking for agonists of REV-ERBα/NCoR. - Yvonne Westermaier; Sergio Ruiz-Carmona; Isabelle Theret; Françoise Perron-Sierra; Guillaume Poissonnet; Catherine Dacquet; Jean A. Boutin; Pierre Ducrot; Xavier Barril (J. Comput. Aided Mol. Des., 2017)

Extensive benchmark of rDock as a peptide-protein docking tool. - Daniel Soler; Yvonne Westermaier; Robert Soliva (J. Comput. Aided Mol. Des., 2019)

High-Throughput Prediction of the Impact of Genetic Variability on Drug Sensitivity and Resistance Patterns for Clinically Relevant Epidermal Growth Factor Receptor Mutations from Atomistic Simulations. - Aristarc Suriñach; Adam Hospital; Yvonne Westermaier; Luis Jordà; Sergi Orozco-Ruiz; Daniel Beltrán; Francesco Colizzi; Pau Andrio; Robert Soliva; Martí Municoy; Josep Lluis Gelpí; Modesto Orozco (J. Chem. Inf. Model., 2023)

CACHE Challenge #2: Targeting the RNA Site of the SARS-CoV-2 Helicase Nsp13. - Oleksandra Herasymenko; Madhushika Silva; Abd Al-Aziz A. Abu-Saleh; Ayaz Ahmad; Jesus Alvarado-Huayhuaz; Oscar Emilio Arrúa Arce; Roly J. Armstrong; Cheryl H. Arrowsmith; Kelly E. Bachta; Hartmut Beck; Dénes Berta; Mateusz K. Bieniek; et al. (J. Chem. Inf. Model., 2025)

The Quasi-Bound State as a Predictor of Relative Binding Free Energy. - Álvaro Serrano-Morrás; Yvonne Westermaier; Maciej Majewski; Xavier Barril (J. Chem. Inf. Model., 2025)