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Design, Synthesis, and In Vitro Characterization of a Tryptamine-Based Visible-Light Photoswitchable 5-HT 2A R Ligand Showing Efficacy Preference for β-Arrestin over Mini-Gq2025 Journal of Medicinal Chemistry article Materials Science Photochromic and Fluorescence Chemistry Open access
Alexandra Sink, Eline Pottie, Samuel J. Carter, Robert J. Tombari, Verena Weber, Paolo Carloni, +4 more
6citations -
Halogen Bonds in Ligand–Protein Systems: Molecular Orbital Theory for Drug Design2020 Journal of Chemical Information and Modeling article Chemistry Crystallography and molecular interactions Open access
Enrico Margiotta, Stephanie C. C. van der Lubbe, Lucas de Azevedo Santos, Gábor Paragi, Stefano Moro, F. Matthias Bickelhaupt, +1 more
58citations -
Crystal Structure and Subsequent Ligand Design of a Nonriboside Partial Agonist Bound to the Adenosine A2A Receptor2021 Journal of Medicinal Chemistry article Biochemistry, Genetics and Molecular Biology Adenosine and Purinergic Signaling Open access cited by 1 patent
Tasia Amelia, Jacobus P. D. van Veldhoven, Matteo Falsini, Rongfang Liu, Gerard J. P. van Westen, Elena Segala, +4 more
41citations -
Effective Ligand Design: Zinc Complexes with Guanidine Hydroquinoline Ligands for Fast Lactide Polymerization and Chemical Recycling2022 ChemSusChem article Materials Science biodegradable polymer synthesis and properties Open access
Alina Hermann, Tabea Becker, Martin A. Schäfer, Alexander Hoffmann, Sonja Herres‐Pawlis
35citations -
Design of TLR2-ligand-synthetic long peptide conjugates for therapeutic vaccination of chronic HBV patients2020 Antiviral Research article Immunology and Microbiology Immunotherapy and Immune Responses Open access
Yingying Dou, Diahann T. S. L. Jansen, Aniek van den Bosch, Robert Auke de Man, Nadine van Montfoort, Can Araman, +6 more
21citations -
Design and Characterization of an Intracellular Covalent Ligand for CC Chemokine Receptor 22021 Journal of Medicinal Chemistry article Medicine Chemokine receptors and signaling Open access cited by 3 patents
Natalia V. Ortiz Zacarı́as, Kirti Kandhwal Chahal, Tereza Šimková, Cas van der Horst, Yi Zheng, Asuka Inoue, +8 more
32citations -
Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design2023 Physical Chemistry Chemical Physics article Computer Science Computational Drug Discovery Methods Open access
Ke Zuo, Agata Kranjc, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni
16citations -
Refining Ligand Poses in RNA/Ligand Complexes of Pharmaceutical Relevance: A Perspective by QM/MM Simulations and NMR Measurements2025 The Journal of Physical Chemistry Letters article Computer Science Computational Drug Discovery Methods Open access
Gia Linh Hoang, Manuel Röck, Aldo Tancredi, Thomas Magauer, Davide Mandelli, Jörg Bernhard Schulz, +4 more
4citations -
Predictions of the Poses and Affinity of a Ligand over the Entire Surface of a NEET Protein: The Case of Human MitoNEET2023 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Ke Zuo, Riccardo Capelli, Giulia Rossetti, Rachel Nechushtai, Paolo Carloni
8citations -
Evaluating BindCraft for Generative Design of High-Affinity Peptides2025 ACS Chemical Biology article Biochemistry, Genetics and Molecular Biology Chemical Synthesis and Analysis Open access
Mike Filius, Thanasis Patsos, Hugo Minnee, Jingming Liu, Monika T. Gnatzy, Ramon S. M. Rooth, +5 more
16citations -
Ligand Pose Predictions for Human G Protein-Coupled Receptors: Insights from the Amber-Based Hybrid Molecular Mechanics/Coarse-Grained Approach2020 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods
Ksenia Korshunova, Zeineb Si Chaib, Alejandro Giorgetti, Mercedes Alfonso‐Prieto, Paolo Carloni
16citations -
Impact of device design on the electronic and optoelectronic properties of integrated Ru-terpyridine complexes2022 Beilstein Journal of Nanotechnology article Engineering Molecular Junctions and Nanostructures Open access
Max Mennicken, Sophia Katharina Peter, Corinna Kaulen, Ulrich Simon, Silvia Karthäuser
5citations -
Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site2026 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
David Alencar Araripe, Alejandro Díaz‐Holguín, Antti Poso, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez‐de‐Terán, +1 more
3citations -
Expanding the boundaries of ligand–target modeling by exascale calculations2021 Wiley Interdisciplinary Reviews Computational Molecular Science article Computer Science Computational Drug Discovery Methods Open access
Viacheslav Bolnykh, Giulia Rossetti, Ursula Röthlisberger, Paolo Carloni
19citations -
Bridging Stability and Reactivity: Novel Dinucleating Ligand With Rigid Backbone Stabilizes a Cu2O2 Side-On Peroxido Structure2026 RWTH Publications (RWTH Aachen) article Chemistry Metal-Catalyzed Oxygenation Mechanisms Open access
Rosalie Dalhoff, Christine Charlotte Müller, Alexander Hoffmann, Sonja Herres‐Pawlis
0citations -
Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design2025 Journal of Cheminformatics article Computer Science Computational Drug Discovery Methods Open access
Alan Kai Hassen, Martin Šícho, Yorick J. van Aalst, Mirjam C. W. Huizenga, Darcy N. R. Reynolds, Sohvi Luukkonen, +5 more
16citations -
Drug Design in the Exascale Era: A Perspective from Massively Parallel QM/MM Simulations2023 Journal of Chemical Information and Modeling article Physics and Astronomy Advanced Chemical Physics Studies Open access
Bharath Raghavan, Mirko Paulikat, Katya Ahmad, Lara Callea, Andrea Rizzi, Emiliano Ippoliti, +4 more
58citations -
Bridging Stability and Reactivity: Novel Dinucleating Ligand With Rigid Backbone Stabilizes a Cu 2 O 2 Side‐On Peroxido Structure2026 European Journal of Inorganic Chemistry article Chemistry Metal-Catalyzed Oxygenation Mechanisms Open access
Rosalie Dalhoff, Christine Charlotte Müller, Alexander Hoffmann, Sonja Herres‐Pawlis
0citations