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Blind prediction of charged ligand binding affinities in a model binding site
Predicting absolute protein-ligand binding affinities remains a frontier challenge in ligand discovery and design. This becomes more difficult when ionic interactions are involved, because of the large opposing solvation and electrostatic attraction energies. In a blind test, we examined whether alc...
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| 主要な著者: | , , , , , , |
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| フォーマット: | Artigo |
| 言語: | Inglês |
| 出版事項: |
2013
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3962782/ https://ncbi.nlm.nih.gov/pubmed/23896298 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.jmb.2013.07.030 |
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