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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 inhibitors
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, View ORCID ProfileGiulia Rossetti
doi: https://doi.org/10.1101/2021.05.08.443251
Qianqian Zhao
1Institute for Advanced Simulations (IAS)-5/Institute for Neuroscience and Medicine (INM)-9, Forschungszentrum Jülich, 52428 Jülich, Germany
2College of Chemistry, Fuzhou University, Fuzhou, 350002, China
Riccardo Capelli
1Institute for Advanced Simulations (IAS)-5/Institute for Neuroscience and Medicine (INM)-9, Forschungszentrum Jülich, 52428 Jülich, Germany
3Department of Applied Science and Technology, Politecnico di Torino, Torino, 10129, Italy
Paolo Carloni
1Institute for Advanced Simulations (IAS)-5/Institute for Neuroscience and Medicine (INM)-9, Forschungszentrum Jülich, 52428 Jülich, Germany
4Institute for Neuroscience and Medicine (INM)-11, Forschungszentrum Jülich, 52428 Jülich, Germany
5Faculty of Mathematics, Computer Science and Natural Sciences, RWTH Aachen, 52062 Aachen, Germany
8Department of Neurology, RWTH Aachen University, Aachen, Germany
Bernhard Lüscher
6Institute of Biochemistry and Molecular Biology, RWTH Aachen University, Aachen, Germany
Jinyu Li
2College of Chemistry, Fuzhou University, Fuzhou, 350002, China
Giulia Rossetti
1Institute for Advanced Simulations (IAS)-5/Institute for Neuroscience and Medicine (INM)-9, Forschungszentrum Jülich, 52428 Jülich, Germany
7Jülich Supercomputing Center (JSC), Forschungszentrum Jülich, 52425 Jülich, Germany
8Department of Neurology, RWTH Aachen University, Aachen, Germany
Posted May 08, 2021.
An Enhanced Sampling Approach to the Induced Fit Docking Problem in Protein-Ligand Binding: the case of mono-ADP-ribosylation hydrolases inhibitors
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, Giulia Rossetti
bioRxiv 2021.05.08.443251; doi: https://doi.org/10.1101/2021.05.08.443251
An Enhanced Sampling Approach to the Induced Fit Docking Problem in Protein-Ligand Binding: the case of mono-ADP-ribosylation hydrolases inhibitors
Qianqian Zhao, Riccardo Capelli, Paolo Carloni, Bernhard Lüscher, Jinyu Li, Giulia Rossetti
bioRxiv 2021.05.08.443251; doi: https://doi.org/10.1101/2021.05.08.443251
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