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Molecular Dynamics Simulations of Ibuprofen Binding to Aβ Peptides

Using replica exchange molecular dynamics simulations and the implicit solvent model we probed binding of ibuprofen to Aβ(10–40) monomers and amyloid fibrils. We found that the concave (CV) fibril edge has significantly higher binding affinity for ibuprofen than the convex edge. Furthermore, binding...

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書誌詳細
主要な著者: Raman, E. Prabhu, Takeda, Takako, Klimov, Dmitri K.
フォーマット: Artigo
言語:Inglês
出版事項: The Biophysical Society 2009
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC2756381/
https://ncbi.nlm.nih.gov/pubmed/19804739
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1016/j.bpj.2009.07.032
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