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Effects of Water Placement on Predictions of Binding Affinities for p38α MAP Kinase Inhibitors

Monte Carlo free energy perturbation (MC/FEP) calculations have been applied to compute the relative binding affinities of 17 congeneric pyridazo-pyrimidinone inhibitors of the protein p38α MAP kinase. Overall correlation with experiment was found to be modest when the complexes were hydrated using...

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書誌詳細
主要な著者: Luccarelli, James, Michel, Julien, Tirado-Rives, Julian, Jorgensen, William L.
フォーマット: Artigo
言語:Inglês
出版事項: 2010
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC3029023/
https://ncbi.nlm.nih.gov/pubmed/21278915
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ct100504h
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