A Benchmark of Electrostatic Method Performance in Relative Binding Free Energy Calculations. - Yunhui Ge; David F. Hahn; David L. Mobley (J. Chem. Inf. Model., 2021)

Ensembler: A Simple Package for Fast Prototyping and Teaching Molecular Simulations. - Benjamin Ries; Stephanie M. Linker; David F. Hahn; Gerhard König; Sereina Riniker (J. Chem. Inf. Model., 2021)

Collaborative Assessment of Molecular Geometries and Energies from the Open Force Field. - Lorenzo D'amore; David F. Hahn; David L. Dotson; Joshua T. Horton; Jamshed Anwar; Ian Craig; Thomas Fox; Alberto Gobbi; Sirish Kaushik Lakkaraju; Xavier Lucas; Katharina Meier; David L. Mobley; et al. (J. Chem. Inf. Model., 2022)

Pre-Exascale Computing of Protein-Ligand Binding Free Energies with Open Source Software for Drug Design. - Vytautas Gapsys; David F. Hahn; Gary Tresadern; David L. Mobley; Markus Rampp; Bert L. de Groot (J. Chem. Inf. Model., 2022)

To Design Scalable Free Energy Perturbation Networks, Optimal Is Not Enough. - Mary Pitman; David F. Hahn; Gary Tresadern; David L. Mobley (J. Chem. Inf. Model., 2023)

Current State of Open Source Force Fields in Protein-Ligand Binding Affinity Predictions. - David F. Hahn; Vytautas Gapsys; Bert L. de Groot; David L. Mobley; Gary Tresadern (J. Chem. Inf. Model., 2024)

Quantification of the Impact of Structure Quality on Predicted Binding Free Energy Accuracy. - Sudarshan Behera; David F. Hahn; Carter J. Wilson; Simone Marsili; Gary Tresadern; Vytautas Gapsys; Bert L. de Groot (J. Chem. Inf. Model., 2025)