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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...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Prif Awduron: Raman, E. Prabhu, Takeda, Takako, Klimov, Dmitri K.
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: The Biophysical Society 2009
Pynciau:
Mynediad Ar-lein: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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