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pH-Dependent Protonation of the Phl p 6 Pollen Allergen Studied by NMR and cpH-aMD
[Image: see text] We use state-of-the-art NMR experiments to measure apparent pK(a) values in the native protein environment and employ a cutting-edge combination of enhanced sampling and constant pH molecular dynamics (MD) simulations to rationalize strong pK(a) shifts. The major timothy grass poll...
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| Veröffentlicht in: | J Chem Theory Comput |
|---|---|
| Hauptverfasser: | , , , , |
| Format: | Artigo |
| Sprache: | Inglês |
| Veröffentlicht: |
American
Chemical Society
2019
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| Online Zugang: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6994067/ https://ncbi.nlm.nih.gov/pubmed/31476118 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.9b00540 |
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