Mebendazole's Conformational Space and Its Predicted Binding to Human Heat-Shock Protein 90
Document Type: | Article |
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Language: | English |
Author: | Walter Fiedler, Fabian Freisleben, Jasmin Wellbrock, Karl N. Kirschner |
Parent Title (English): | Journal of Chemical Information and Modeling |
Volume: | 62 |
Issue: | 15 |
First Page: | 3604 |
Last Page: | 3617 |
ISSN: | 1549-9596 |
DOI: | https://doi.org/10.1021/acs.jcim.2c00290 |
PMID: | https://pubmed.ncbi.nlm.nih.gov/35867562 |
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 |