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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...
| Autores principales: | , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Nature Publishing Group UK
2021
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| Materias: | |
| 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 |