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Local Conformational Fluctuations of the Backbone Affect the pKa Values of Ionizable Groups in Proteins

✍ Scribed by Doctrow, Brian M.; Baran, Kelli L.; Schlessman, Jamie L.; García-Moreno, Bertrand


Book ID
119208223
Publisher
Biophysical Society
Year
2011
Tongue
English
Weight
33 KB
Volume
100
Category
Article
ISSN
0006-3495

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✍ Kazuki Ohno; Minoru Sakurai 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 132 KB 👁 1 views

## Abstract In this report, we present a computational methodology for the pKa prediction of proteins, based on linear‐scaling molecular orbital calculations for their solution‐conformations obtained from NMR measurements. The method is used to predict the pKa values of five carboxylic acids (Asp7,