Large scale free energy calculations for blind predictions of protein–ligand binding: the D3R Grand Challenge 2015

We describe binding free energy calculations in the D3R Grand Challenge 2015 for blind prediction of the binding affinities of 180 ligands to Hsp90. The present D3R challenge was built around experimental datasets involving Heat shock protein (Hsp) 90, an ATP-dependent molecular chaperone which is a...

Ausführliche Beschreibung

Gespeichert in:
Bibliographische Detailangaben
Veröffentlicht in:J Comput Aided Mol Des
Hauptverfasser: Deng, Nanjie, Flynn, William F., Xia, Junchao, Vijayan, R. S. K., Zhang, Baofeng, He, Peng, Mentes, Ahmet, Gallicchio, Emilio, Levy, Ronald M.
Format: Artigo
Sprache:Inglês
Veröffentlicht: 2016
Schlagworte:
Article
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC5869689/
https://ncbi.nlm.nih.gov/pubmed/27562018
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-016-9952-x
Tags: Tag hinzufügen
Keine Tags, Fügen Sie den ersten Tag hinzu!

Ähnliche Einträge