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Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4

As the application of computational methods in drug discovery pipelines becomes more widespread it is increasingly important to understand how reproducible their results are and how sensitive they are to choices made in simulation setup and analysis. Here we use ensemble simulation protocols, termed...

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Detalhes bibliográficos
Publicado no:Sci Rep
Main Authors: Wright, David W., Wan, Shunzhou, Meyer, Christophe, van Vlijmen, Herman, Tresadern, Gary, Coveney, Peter V.
Formato: Artigo
Idioma:Inglês
Publicado em: Nature Publishing Group UK 2019
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC6461631/
https://ncbi.nlm.nih.gov/pubmed/30979914
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41598-019-41758-1
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