Papers matching “protein-ligand interactions” 32
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An Enhanced Sampling Approach to the Induced Fit Docking Problem in Protein-Ligand Binding: the case of mono-ADP-ribosylation hydrolases inhibitors2021 bioRxiv (Cold Spring Harbor Laboratory) preprint Biochemistry, Genetics and Molecular Biology Protein Structure and Dynamics Open access
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, Giulia Rossetti
1citations -
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 -
Complementary approaches to obtaining thermodynamic parameters from protein ligand systems-challenges and opportunities2022 EPJ Web of Conferences conference-paper Chemistry thermodynamics and calorimetric analyses Open access
Mona Sarter, Doreen Niether, Simone Wiegand, Jörg Fitter, Andreas Maximilian Stadler
2citations -
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 -
Combining Experimental and Computational Tools to Unravel Copper‐Based Metallodrug Interactions With Proteins2025 Bioinorganic Chemistry and Applications article Biochemistry, Genetics and Molecular Biology Protein Interaction Studies and Fluorescence Analysis Open access
Quim Peña, Iker Zapirain-Gysling, Ariane Jalila Simaan, Mercè Capdevila, Olga Iranzo, Òscar Palacios, +2 more
1citations -
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 -
The Interplay of Cholesterol and Ligand Binding in hTSPO from Classical Molecular Dynamics Simulations2021 Molecules article Biochemistry, Genetics and Molecular Biology Lipid Membrane Structure and Behavior Open access
Hien T. T. Lai, Alejandro Giorgetti, Giulia Rossetti, Toan T. Nguyen, Paolo Carloni, Agata Kranjc
10citations -
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 -
Data and reproduction materials for COFOLDER: Toward Bias-Aware Co-Folding for Ligand Screening and Design.2026 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Remco L. van den Broek, José Carlos Gómez-Tamayo, Gary Tresadern, Willem Jespers, Gerard J. P. van Westen
0citations -
Accompanying data - Papyrus - A large scale curated dataset aimed at bioactivity predictions2022 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, Bob van de Water, Gerard J. P. van Westen
3citations -
Accompanying data - Papyrus - A large scale curated dataset aimed at bioactivity predictions2024 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, Bob van de Water, Gerard J. P. van Westen
0citations -
Accompanying data - Papyrus - A large scale curated dataset aimed at bioactivity predictions2022 Zenodo (CERN European Organization for Nuclear Research) dataset Computer Science Computational Drug Discovery Methods Open access
Olivier J. M. Béquignon, Brandon J. Bongers, Willem Jespers, Adriaan P. IJzerman, Bob van de Water, Gerard J. P. van Westen
0citations