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Constant pH Molecular Dynamics Reveals pH-modulated Binding of Two Small-Molecule BACE1 Inhibitors

Targeting BACE1 with small-molecule inhibitors offers a promising route for treatment of Alzheimer’s disease. However, the intricate pH dependence of BACE1 function and inhibitor efficacy has posed major challenges for structure-based drug design. Here we investigate two, structurally similar BACE1...

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Detalhes bibliográficos
Publicado no:J Phys Chem Lett
Main Authors: Ellis, Christopher R., Tsai, Cheng-Chieh, Hou, Xinjun, Shen, Jana
Formato: Artigo
Idioma:Inglês
Publicado em: 2016
Assuntos:
Acesso em linha:https://ncbi.nlm.nih.gov/pmc/articles/PMC5713896/
https://ncbi.nlm.nih.gov/pubmed/26905811
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.6b00137
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