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Mebendazole's Conformational Space and Its Predicted Binding to Human Heat-Shock Protein 90

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Document Type:Article
Author:Walter Fiedler, Fabian Freisleben, Jasmin Wellbrock, Karl N. Kirschner
Parent Title (English):Journal of Chemical Information and Modeling
First Page:3604
Last Page:3617
Publisher:American Chemical Society (ACS)
Date of first publication:2022/07/22
Copyright:© 2022 American Chemical Society
Funding:The HBRS’s computer hardware was supported by the Federal Ministry for Education and Research and by the Ministry for Innovation, Science, Research, and Technology of the state Northrhine-Westfalia (research grant 13FH156IN6). We thank the Erich und Gertrud Roggenbuck-Stiftung for their financial support, which allowed us to conduct this study.
Keyword:Conformation; Crystal structure; Ligands; Mathematical methods; Molecular structure
Departments, institutes and facilities:Fachbereich Informatik
Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE)
Projects:EI-HPC - Enabling Infrastructure for HPC-Applications (DE/BMBF/13FH156IN6)
Dewey Decimal Classification (DDC):0 Informatik, Informationswissenschaft, allgemeine Werke / 00 Informatik, Wissen, Systeme / 006 Spezielle Computerverfahren
5 Naturwissenschaften und Mathematik / 54 Chemie / 540 Chemie und zugeordnete Wissenschaften
Fields of research:Institut für Technik, Ressourcenschonung und Energieeffizienz (TREE) / Arbeitsgruppe Computational Chemistry
Entry in this database:2022/07/25