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Accounting for the Central Role of Interfacial Water in Protein–Ligand Binding Free Energy Calculations
Rigorous binding free energy methods in drug discovery are growing in popularity because of a combination of methodological advances, improvements in computer hardware, and workflow automation. These calculations typically use molecular dynamics (MD) to sample from the Boltzmann distribution of conf...
Enregistré dans:
| Publié dans: | J Chem Theory Comput |
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| Auteurs principaux: | , , , , , |
| Format: | Artigo |
| Langue: | Inglês |
| Publié: |
2020
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| Sujets: | |
| Accès en ligne: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7725968/ https://ncbi.nlm.nih.gov/pubmed/33206520 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.0c00785 |
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