Computational Approaches for Protein pKaCalculations
Dilek Coskun · ACS symposium series · 2021
Ionizable residues play an essential role in many important biological reactions. The pH-dependent properties of proteins depend on the p K a values of ionizable groups and their resulting protonation states at a given pH. Consequently, it is very important to be able to accurately predict the p K a and understand which factors determine the p K a of ionizable groups in proteins. In this chapter, we discuss p K a determination of ionizable groups in proteins and evaluate a number of computational methods used for p K a predictions.