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Conformational Dynamics and Binding Free Energies of Inhibitors of BACE-1: From the Perspective of Protonation Equilibria

BACE-1 is the β-secretase responsible for the initial amyloidogenesis in Alzheimer’s disease, catalyzing hydrolytic cleavage of substrate in a pH-sensitive manner. The catalytic mechanism of BACE-1 requires water-mediated proton transfer from aspartyl dyad to the substrate, as well as structural fle...

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Détails bibliographiques
Publié dans:PLoS Comput Biol
Auteurs principaux: Kim, M. Olivia, Blachly, Patrick G., McCammon, J. Andrew
Format: Artigo
Langue:Inglês
Publié: Public Library of Science 2015
Sujets:
Accès en ligne:https://ncbi.nlm.nih.gov/pmc/articles/PMC4623973/
https://ncbi.nlm.nih.gov/pubmed/26506513
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pcbi.1004341
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