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Uncertainty Quantification in Alchemical Free Energy Methods
[Image: see text] Alchemical free energy methods have gained much importance recently from several reports of improved ligand–protein binding affinity predictions based on their implementation using molecular dynamics simulations. A large number of variants of such methods implementing different acc...
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| Publicado no: | J Chem Theory Comput |
|---|---|
| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
American
Chemical Society
2018
|
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6095638/ https://ncbi.nlm.nih.gov/pubmed/29678106 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b01143 |
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