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Accurate, conformation-dependent predictions of solvent effects on protein ionization constants

Predicting how aqueous solvent modulates the conformational transitions and influences the pKa values that regulate the biological functions of biomolecules remains an unsolved challenge. To address this problem, we developed FDPB_MF, a rotamer repacking method that exhaustively samples side chain c...

Ausführliche Beschreibung

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Bibliographische Detailangaben
Hauptverfasser: Barth, P., Alber, T., Harbury, P. B.
Format: Artigo
Sprache:Inglês
Veröffentlicht: National Academy of Sciences 2007
Schlagworte:
Online Zugang:https://ncbi.nlm.nih.gov/pmc/articles/PMC1829236/
https://ncbi.nlm.nih.gov/pubmed/17360348
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0700188104
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