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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Bibliographic Details
Published in:J Chem Theory Comput
Main Authors: Hofer, Florian, Dietrich, Valentin, Kamenik, Anna S., Tollinger, Martin, Liedl, Klaus R.
Format: Artigo
Language:Inglês
Published: American Chemical Society 2019
Online Access: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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