Protein electrostatics and pKa blind predictions; contribution from empirical predictions of internal ionizable residues.

Abstract excerpt

In this study, we validate and probe the description of electrostatic interactions within proteins by predicting and comparing pK(a) values of ionizable groups in a series of mutated staphylococcal nuclease variants with experiments. This set of pK(a) values is found to be the most challenging pK(a) data to date, because ionizable residues have been introduced in hydrophobic patches in the protein interior and...

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