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Large scale relative protein ligand binding affinities using non-equilibrium alchemy
Ligand binding affinity calculations based on molecular dynamics (MD) simulations and non-physical (alchemical) thermodynamic cycles have shown great promise for structure-based drug design. However, their broad uptake and impact is held back by the notoriously complex setup of the calculations. Onl...
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| Publicado no: | Chem Sci |
|---|---|
| Main Authors: | , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
The Royal Society of Chemistry
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC8145179/ https://ncbi.nlm.nih.gov/pubmed/34084371 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1039/c9sc03754c |
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