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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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| Главные авторы: | , , , , , , , |
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| Формат: | Artigo |
| Язык: | Inglês |
| Опубликовано: |
National Academy of Sciences
2008
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| Предметы: | |
| Online-ссылка: | 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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