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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 -
Predicted Adsorption Affinity for Enteric Microbial Metabolites to Metal and Carbon Nanomaterials2022 Journal of Chemical Information and Modeling article Computer Science Computational Drug Discovery Methods Open access
Bregje W. Brinkmann, Ankush Singhal, G. J. A. Sevink, Lisette Neeft, Martina G. Vijver, Willie J.G.M. Peijnenburg
7citations -
Creating RDF-compliant metadata templates with the AIMS Metadata Profile Service2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Research Data Management Practices Open access
Jürgen Windeck, Kseniia Dukkart, Marc Fuhrmans, Moritz Kern, Sebastian Schick, Max Schröder
0citations -
Creating RDF-compliant metadata templates with the AIMS Metadata Profile Service2026 Zenodo (CERN European Organization for Nuclear Research) article Computer Science Research Data Management Practices Open access
Jürgen Windeck, Kseniia Dukkart, Marc Fuhrmans, Moritz Kern, Sebastian Schick, Max Schröder
0citations
4 results