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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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| Publicado no: | J Phys Chem Lett |
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| Main Authors: | , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2016
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| 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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