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Alchemical Binding Free Energy Calculations in AMBER20: Advances and Best Practices for Drug Discovery
Predicting protein-ligand binding affinities and the associated thermodynamics of biomolecular recognition is a primary objective of structure-based drug design. Alchemical free energy simulations offer a highly accurate and computationally efficient route to achieving this goal. While the AMBER mol...
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| Publicado no: | J Chem Inf Model |
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| Main Authors: | , , , , , , , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7686026/ https://ncbi.nlm.nih.gov/pubmed/32936637 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c00613 |
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