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Updated: Oct 12, 2025

Author Spotlight: A Computational Approach to Decipher Amino Acid Preferences in Multispecific Protein-Protein Interactions
Published on: January 26, 2024
Computer Prediction of pK a Values in Small Molecules and Proteins
Claudio D Navo1, Gonzalo Jiménez-Osés1,2
1CIC bioGUNE, Basque Research and Technology Alliance (BRTA), Bizkaia Technology Park, Building 800, Derio 48160, Spain.
Abstract:
Accurately determining the acid dissociation constants (K a or their logarithmic form, pK a) of small molecules and large biomolecules has proven to be pivotal for the study different biological processes and developing new drugs. This Viewpoint summarizes some of the most common methodologies and recent advances described for pK a prediction using computational techniques when experimental values are not easily accessible such as in proteins and/or for the screening of large libraries of new compounds.
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