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Predicting ligand binding affinity with alchemical free energy methods in a polar model binding site
We present a combined experimental and modeling study of organic ligand molecules binding to a slightly polar engineered cavity site in T4 lysozyme (L99A/M102Q). For modeling, we computed alchemical absolute binding free energies. These were blind tests performed prospectively on 13 diverse, previou...
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| Main Authors: | , , , , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2009
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2788029/ https://ncbi.nlm.nih.gov/pubmed/19782087 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jmb.2009.09.049 |
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