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Application of a polarizable force field to calculations of relative protein–ligand binding affinities
An explicitly polarizable force field based exclusively on quantum data is applied to calculations of relative binding affinities of ligands to proteins. Five ligands, differing by replacement of an atom or functional group, in complexes with three serine proteases—trypsin, thrombin, and urokinase-t...
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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: |
National Academy of Sciences
2008
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| 主題: | |
| オンライン･アクセス: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2492491/ https://ncbi.nlm.nih.gov/pubmed/18653760 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0803847105 |
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