Theoretical calculations of acid-dissociation constants of proteins

¹Department of Biological Sciences, Faculty of Science, University of Calgary, AB, Canada. andre@bioboss.bio.ucalgary.ca

Biochemistry and Cell Biology = Biochimie Et Biologie Cellulaire

|January 29, 1999

Abstract:

The purpose of this review is to introduce several computational procedures for the determination of acid-dissociation constants (pKa) of titratable groups in proteins. Several concepts, such as continuum electrostatics and the exact meaning of intrinsic and apparent pKas, will be explained in some detail. Each of the methods will be judged on its merits, and some comparisons between the methods will be presented. While the emphasis of this review will be on theoretical formulations, the experimental determination by means of nuclear magnetic resonance will be briefly explained. The determination of individual pKa values by nuclear magnetic resonance in combination with computationally determined pKas can provide unique information about the pH-dependent properties of proteins and their complexes with peptides, DNA, and ligands.

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