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Testing inhomogeneous solvation theory in structure-based ligand discovery
Binding-site water is often displaced upon ligand recognition, but is commonly neglected in structure-based ligand discovery. Inhomogeneous solvation theory (IST) has become popular for treating this effect, but it has not been tested in controlled experiments at atomic resolution. To do so, we turn...
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| Publicado no: | Proc Natl Acad Sci U S A |
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| Main Authors: | , , , , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
National Academy of Sciences
2017
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5565424/ https://ncbi.nlm.nih.gov/pubmed/28760952 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.1703287114 |
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