Accurate absolute free energies for ligand–protein binding based on non-equilibrium approaches

The accurate calculation of the binding free energy for arbitrary ligand–protein pairs is a considerable challenge in computer-aided drug discovery. Recently, it has been demonstrated that current state-of-the-art molecular dynamics (MD) based methods are capable of making highly accurate prediction...

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Detalles Bibliográficos
Autores principales: Gapsys, Vytautas, Yildirim, Ahmet, Aldeghi, Matteo, Khalak, Yuriy, van der Spoel, David, de Groot, Bert L.
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/PMC9814727/
https://www.ncbi.nlm.nih.gov/pubmed/36697634
http://dx.doi.org/10.1038/s42004-021-00498-y

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9814727/
https://www.ncbi.nlm.nih.gov/pubmed/36697634
http://dx.doi.org/10.1038/s42004-021-00498-y

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