Abstract
Coulomb's law and a finite difference Poisson–Boltzmann based analysis are used to predict the p K values for 15 ionizable side chains (6 Asp, 6 Glu and 3 His) in ribonuclease T1. These predicted values are compared to the measured p K values to gain insight into the most important factors that influence the p K values of the ionizable groups in proteins. Charge–charge interactions are clearly the most important factor that determines the p K values of most ionizable groups in ribonuclease T1. However, p K values can be shifted by several p K units by the Born self energy associated with burying ionizable groups and by favorable intramolecular hydrogen bonding.
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