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Proton-Coupled Conformational Allostery Modulates the Inhibitor Selectivity for β-secretase
Many important pharmaceutical targets, such as aspartyl proteases and kinases, exhibit pH-dependent dynamics, functions and inhibition. Accurate prediction of their binding free energies is challenging because current computational techniques neglect the effects of pH. Here we combine free energy pe...
Guardat en:
| Publicat a: | J Phys Chem Lett |
|---|---|
| Autors principals: | , , , |
| Format: | Artigo |
| Idioma: | Inglês |
| Publicat: |
2017
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| Matèries: | |
| Accés en línia: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5713904/ https://ncbi.nlm.nih.gov/pubmed/28927275 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jpclett.7b02309 |
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