PyRod: Tracing Water Molecules in Molecular Dynamics Simulations. - David Schaller 002; Szymon Pach; Gerhard Wolber (J. Chem. Inf. Model., 2019)

TeachOpenCADD 2022: open source and FAIR Python pipelines to assist in structural bioinformatics and cheminformatics research. - Dominique Sydow; Jaime Rodríguez-Guerra; Talia B. Kimber; David Schaller 002; Corey J. Taylor; Yonghui Chen; Mareike Leja; Sakshi Misra; Michele Wichmann; Armin Ariamajd; Andrea Volkamer (Nucleic Acids Res., 2022)

Benchmarking Cross-Docking Strategies in Kinase Drug Discovery. - David Schaller 002; Clara D. Christ; John D. Chodera; Andrea Volkamer (J. Chem. Inf. Model., 2024)