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The Dual Mode of Antibacterial Action of the Synthetic Small Molecule DCAP Involves Lipid II Binding2024 Journal of the American Chemical Society article Chemistry Antimicrobial agents and applications Open access
Kevin Christopher Ludwig, Jan-Samuel Puls, Cruz L Matos de Opitz, Paolo Innocenti, Jan-Martin Daniel, Jan Bornikoel, +11 more
6citations -
Structural Determinants of Mac1 Inhibition: Lessons from Ligand Binding Patterns2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Verena Weber, Giulia Rossetti, Bernhard Lüscher, Patricia Korn, Sarah Knapp
0citations -
Structural Determinants of Mac1 Inhibition: Lessons from Ligand Binding Patterns2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Computational Drug Discovery Methods Open access
Verena Weber, Giulia Rossetti, Bernhard Lüscher, Patricia Korn, Sarah Knapp
0citations -
Structural Insights Into Complement Inhibition: Visualizing Distinct Binding Modes of C4b-Binding Protein Complexes With C4b and SAP2025 Molecular & Cellular Proteomics article Immunology and Microbiology Complement system in diseases Open access
Tereza Kadavá, Jürgen Strasser, Maryam Marefat, Victor C. Yin, Johannes Preiner, Leendert Adrianus Trouw, +1 more
5citations -
Interaction networks of SIM-binding groove mutants reveal alternate modes of SUMO binding and profound impact on SUMO conjugation2025 Science Advances article Biochemistry, Genetics and Molecular Biology Ubiquitin and proteasome pathways Open access
Laura A. Claessens, Matty Verlaan–de Vries, Nienke Broekman, Martijn S. Luijsterburg, Alfred C.O. Vertegaal
9citations -
Switching the Mode of Drug Release from a Reaction-Coupled Low-Molecular-Weight Gelator System by Altering Its Reaction Pathway2022 Biomacromolecules article Materials Science Supramolecular Self-Assembly in Materials Open access
Willem E. M. Noteborn, Sandeepa Kulala Vittala, Maria Broto Torredemer, Chandan Maity, Frank Versluis, Rienk Eelkema, +1 more
17citations -
Accurate Prediction of GPCR Ligand Binding Affinity with Free Energy Perturbation2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods
Francesca Deflorian, Laura Pérez‐Benito, Eelke Bart Lenselink, Miles Congreve, Herman van Vlijmen, Jonathan S. Mason, +2 more
88citations -
Multiple Poses and Thermodynamics of Ligands Targeting Protein Surfaces: The Case of Furosemide Binding to mitoNEET in Aqueous Solution2022 Frontiers in Cell and Developmental Biology article Computer Science Computational Drug Discovery Methods Open access
Gia Linh Hoang, Jonas Goßen, Riccardo Capelli, Toan T. Nguyen, Zhaoxi Sun, Ke Zuo, +3 more
6citations -
Modeling the Orthosteric Binding Site of the G Protein-Coupled Odorant Receptor OR5K12022 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
Alessandro Nicoli, Franziska Haag, Patrick Marcinek, Ruiming He, Johanna Kreißl, Jörg Stein, +5 more
2citations -
Navigating the complexities of docking tools with nicotinic receptors and acetylcholine binding proteins in the realm of neonicotinoids2024 Ecotoxicology and Environmental Safety article Computer Science Computational Drug Discovery Methods Open access
Zakaria Bouchouireb, Damien Olivier‐Jimenez, Titouan Jaunet‐Lahary, Steeve Hervé Thany, Jean‐Yves Le Questel
14citations -
Prospective Evaluation of Structure-Based Simulations Reveal Their Ability to Predict the Impact of Kinase Mutations on Inhibitor Binding2025 The Journal of Physical Chemistry B article Computer Science Computational Drug Discovery Methods Open access
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, David Schaller, Aziz M. Rangwala, Jessica B. White, +10 more
11citations -
Modeling the Orthosteric Binding Site of the G Protein-Coupled Odorant Receptor OR5K12023 Journal of Chemical Information and Modeling article Biochemistry, Genetics and Molecular Biology Receptor Mechanisms and Signaling Open access
Alessandro Nicoli, Franziska Haag, Patrick Marcinek, Ruiming He, Johanna Kreißl, Jörg Stein, +5 more
30citations -
Cryo-Electron Microscopy and Biochemical Analysis Offer Insights Into the Effects of Acidic pH, Such as Occur During Acidosis, on the Complement Binding Properties of C-Reactive Protein19citations
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Prospective evaluation of structure-based simulations reveal their ability to predict the impact of kinase mutations on inhibitor binding2024 bioRxiv (Cold Spring Harbor Laboratory) preprint Computer Science Computational Drug Discovery Methods Open access
Sukrit Singh, Vytautas Gapsys, Matteo Aldeghi, David Schaller, Aziz M. Rangwala, Jessica B. White, +10 more
3citations -
Quantum Floquet engineering with an exactly solvable tight-binding chain in a cavity2022 Communications Physics article Physics and Astronomy Strong Light-Matter Interactions Open access
Christian Eckhardt, Giacomo Passetti, Moustafa Othman, Christoph Karrasch, Fabio Cavaliere, Michael A. Sentef, +1 more
51citations