Decoding molecular mechanism of species-selective targeting of fungal versus human HSP90 using multiple replica molecular dynamics simulations and binding free energy calculations
Author:
Affiliation:
1. Department of Infectious Diseases, Binzhou Medical University Hospital, Binzhou, Shandong, China
2. Department of Critical Care Medicine, Binzhou Medical University Hospital, Binzhou, Shandong, China
Funder
Natural Science Foundation of Shandong Province
Publisher
Informa UK Limited
Subject
Molecular Biology,General Medicine,Structural Biology
Link
https://www.tandfonline.com/doi/pdf/10.1080/07391102.2023.2270687
Reference44 articles.
1. Potential Antifungal Targets for Aspergillus sp. from the Calcineurin and Heat Shock Protein Pathways
2. Assay design and development strategies for finding Hsp90 inhibitors and their role in human diseases
3. Probing mutation-induced conformational transformation of the GTP/M-RAS complex through Gaussian accelerated molecular dynamics simulations
4. Design and in silico investigation of novel Maraviroc analogues as dual inhibition of CCR-5/SARS-CoV-2 Mpro
5. Application of Machine Learning Techniques to Predict Binding Affinity for Drug Targets: A Study of Cyclin-Dependent Kinase 2
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