Common Hits Approach: Combining Pharmacophore Modeling and Molecular Dynamics Simulations. - Marcus Wieder; Arthur Garon; Ugo Perricone; Stefan Boresch; Thomas Seidel; Anna Maria Almerico; Thierry Langer (J. Chem. Inf. Model., 2017)

SAR-Guided Scoring Function and Mutational Validation Reveal the Binding Mode of CGS-8216 at the α1+/γ2- Benzodiazepine Site. - David C. B. Siebert; Marcus Wieder; Lydia Schlener; Petra Scholze; Stefan Boresch; Thierry Langer; Michael Schnürch; Marko D. Mihovilovic; Lars Richter; Margot Ernst; Gerhard F. Ecker (J. Chem. Inf. Model., 2018)

Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics program. - Marcus Wieder; Markus Fleck; Benedict Braunsfeld; Stefan Boresch (J. Comput. Chem., 2022)

On the design space between molecular mechanics and machine learning force fields. - Yuanqing Wang; Kenichiro Takaba; Michael S. Chen; Marcus Wieder; Yuzhi Xu; Tong Zhu; John Z. H. Zhang; Arnav Nagle; Kuang Yu; Xinyan Wang; Daniel J. Cole; Joshua A. Rackers; et al. (CoRR, 2024)