Macro-pKa
Accurate, physics-based modeling of the aqueous ionization and speciation behavior of small molecules
Highly accurate Macro-pKa prediction for small molecules
Macro-pKa is an automated solution for predicting macroscopic pKa values and pH-dependent tautomeric populations of ligands that combines physics-based DFT calculations with empirical corrections.
- Automatically identify protonatable/deprotonatable sites, enumerate the protonation states, and calculate the micro-pKa values with an enhanced scheme for generating empirical corrections
- Calculate the complex aqueous speciation behavior of tautomerizable ligands
- Capture nuanced but important energetic effects like conformational averaging, solvation/shielding, hydrogen bonding, and stereochemistry
- Generate an easy-to-read report that includes predicted macro-pKa of a small molecule, its different constituent protonation states and their populations, and a speciation diagram for the major species in solution
Related Applications & Products
- Jaguar
- Jaguar pKa applies DFT and empirical corrections to estimate the microscopic pKa values of non-tautomerizable small molecules
- Epik enables rapid, empirical prediction of microscopic and macroscopic pKa values of small molecules
Report populations of pseudo-stereoisomers of non-symmetric tertiary amines
Citations and Acknowledgements
Schrödinger Release 2023-2: Macro-pKa, Schrödinger, LLC, New York, NY, 2023.
ö Discovery of a Novel Class of D-Amino Acid Oxidase Inhibitors Using the Schrödinger Computational Platform. J. Med. Chem. 2022, 65, 9, 6775–6802.
