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Calculation of Host-Guest Binding Affinities Using a Quantum-Mechanical Energy Model
The prediction of protein-ligand binding affinities is of central interest in computer-aided drug discovery, but it is still difficult to achieve a high degree of accuracy. Recent studies suggesting that available force fields may be a key source of error motivate the present study, which reports th...
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| Main Authors: | , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2012
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3378313/ https://ncbi.nlm.nih.gov/pubmed/22737045 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct3002738 |
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