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QM-based pKa (protonation states) predictions
Description: Analyzes a molecule, finds protonation states, calculates pKa values for various protonation reactions and identifies the proper protonation state for a given pH.
Requirements: This procedure requires 2D or 3D molecules structures. A molecule should not contain more than 50 heavy atoms.
Output/Results:
You will receive .pdb files of all identified protonation states for the given molecule, as well as all the pKa values corresponding to the dissociation reactions between the states. The results of the calculation will be represented on a single graph containing the relative concentration for each of the protonation state of the molecule as a function of pH.
Accuracy of the prediction: Absolute deviation – 1 pH unit (see Proof of consept_Protonation state, pKa).