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...

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Publicado en:J Comput Aided Mol Des
Main Authors: Deng, Nanjie, Flynn, William F., Xia, Junchao, Vijayan, R. S. K., Zhang, Baofeng, He, Peng, Mentes, Ahmet, Gallicchio, Emilio, Levy, Ronald M.
Formato: Artigo
Idioma:Inglês
Publicado: 2016
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Article
Acceso en liña: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
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