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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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Autors principals: Raman, E. Prabhu, Takeda, Takako, Klimov, Dmitri K.
Format: Artigo
Idioma:Inglês
Publicat: The Biophysical Society 2009
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Accés en línia: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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