Binding-affinity predictions of HSP90 in the D3R Grand Challenge 2015 with docking, MM/GBSA, QM/MM, and free-energy simulations

We have estimated the binding affinity of three sets of ligands of the heat-shock protein 90 in the D3R grand challenge blind test competition. We have employed four different methods, based on five different crystal structures: first, we docked the ligands to the proteins with induced-fit docking w...

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Detalles Bibliográficos
Autores principales: Misini Ignjatović, Majda, Caldararu, Octav, Dong, Geng, Muñoz-Gutierrez, Camila, Adasme-Carreño, Francisco, Ryde, Ulf
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Springer International Publishing 2016
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5078160/
https://www.ncbi.nlm.nih.gov/pubmed/27565797
http://dx.doi.org/10.1007/s10822-016-9942-z

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5078160/
https://www.ncbi.nlm.nih.gov/pubmed/27565797
http://dx.doi.org/10.1007/s10822-016-9942-z

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