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Enhanced Sampling Approach to the Induced-Fit Docking Problem in Protein–Ligand Binding: The Case of Mono-ADP-Ribosylation Hydrolase Inhibitors2021 Journal of Chemical Theory and Computation article Computer Science Computational Drug Discovery Methods Open access
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, Giulia Rossetti
28citations -
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 -
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 -
Simulating charging characteristics of lithium iron phosphate by electro-ionic optimization on a quantum annealer2025 Physical review. B./Physical review. B article Computer Science Quantum Computing Algorithms and Architecture Open access
Tobias Binninger, Yin‐Ying Ting, Konstantin Köster, Nils Bruch, Payam Kaghazchi, Piotr M. Kowalski, +1 more
4citations -
Simulating charging characteristics of lithium iron phosphate by electro-ionic optimization on a quantum annealer2025 University of Twente Research Information article Computer Science Quantum Computing Algorithms and Architecture Open access
Tobias Binninger, Konstantin Köster, Nils Bruch, Payam Kaghazchi, Piotr M. Kowalski, Michael Hermann Eikerling
1citations
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