pka literature - tobigithub/pka-calculations GitHub Wiki

There is a large number of publications related to pka predictions, this is a limited and probably biased collection of references I found interesting,

• A universal approach for continuum solvent pK a calculations: are we there yet? - This reference contains a comparison of different models and also includes a large interesting supplement collection with benchmark data. LINK(https://link.springer.com/article/10.1007%2Fs00214-009-0667-0)

• Quantum Chemical Calculation of pKas of Environmentally Relevant Functional Groups:Carboxylic Acids, Amines and Thiols in Aqueous Solution - uses a scaled solvent-accessible surface (SMD(sSAS)) and DFT for calculation of pka values DOI(https://doi.org/10.1021/acs.jpca.8b01751) PDF(https://www.osti.gov/pages/servlets/purl/1459306) input Gaussian and NWChem files can be created here LINK()

• Quantum Chemical Prediction of pKa Values of Cationic Ion-Exchange Groups in Polymer Electrolyte Membranes - comparison of quantum chemical methods (B3LYP, M06, M06-2X, MP2, CCSD(T)) also includes solvation models (SMD, CPCM, IEFPCM) LINK(https://www.osti.gov/pages/servlets/purl/1458374)

• Quantum Chemistry for Solvated Molecules on Graphical Processing Units Using Polarizable Continuum Models - deals with a potentially 100x-faster way of calculating pka values using GPUs and the TeraChem software DOI(https://doi.org/10.1021/acs.jctc.5b00370) LINK(https://arxiv.org/ftp/arxiv/papers/1505/1505.07851.pdf)

• Open-source QSAR models for pKa prediction using multiple machine learning approaches - model of pka predictions obtained from 7912 chemicals from DataWarrior (Opera) DOI(https://jcheminf.biomedcentral.com/articles/10.1186/s13321-019-0384-1)

• Machine learning meets pKa - macroscopic pKa prediction for monoprotic compounds using RDKit and xgboost LINK(https://f1000research.com/articles/9-113)

---

Quick lookup tables

• CRC Handbook - DISSOCIATION CONSTANTS OF ORGANIC ACIDS AND BASES - contains several hundred pka values of the most common compounds LINK(https://www.google.com/search?safe=active&q=CRC+DISSOCIATION+CONSTANTS+OF+ORGANIC+ACIDS+AND+BASES)
• EVANS pka table - Collection of most common pka values in a quick lookup table LINK(http://evans.rc.fas.harvard.edu/pdf/evans_pKa_table.pdf)
• Bordwell pka - Reich pka tables for DMSO LINK(https://www.chem.wisc.edu/areas/reich/pkatable/)