Automation of absolute protein-ligand binding free energy calculations for docking refinement and compound evaluation

Absolute binding free energy calculations with explicit solvent molecular simulations can provide estimates of protein-ligand affinities, and thus reduce the time and costs needed to find new drug candidates. However, these calculations can be complex to implement and perform. Here, we introduce the...

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Detalles Bibliográficos
Autores principales: Heinzelmann, Germano, Gilson, Michael K.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Nature Publishing Group UK 2021
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7806944/
https://www.ncbi.nlm.nih.gov/pubmed/33441879
http://dx.doi.org/10.1038/s41598-020-80769-1

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7806944/
https://www.ncbi.nlm.nih.gov/pubmed/33441879
http://dx.doi.org/10.1038/s41598-020-80769-1

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