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...

Descripción completa

Detalles Bibliográficos
Autores principales: Wright, David W., Wan, Shunzhou, Meyer, Christophe, van Vlijmen, Herman, Tresadern, Gary, Coveney, Peter V.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2019
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6461631/
https://www.ncbi.nlm.nih.gov/pubmed/30979914
http://dx.doi.org/10.1038/s41598-019-41758-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6461631/
https://www.ncbi.nlm.nih.gov/pubmed/30979914
http://dx.doi.org/10.1038/s41598-019-41758-1

Ejemplares similares