Takeshi Baba, Toru Matsui, Katsumasa Kamiya, Masayoshi Nakano and Yasuteru Shigeta A density functional study on the pKa of small polyprotic molecules International Journal of Quantum Chemistry 114
The acid dissociation constant and its logarithm (pKa) are often used to specify the position of protons in biomolecules. A novel scheme to compute pKa values based on quantum chemical calculations combined with a polarizable continuum model is applied to several biologically important small molecules in aqueous solution such as salicylic acid, histamine, and dopamine. These molecules have plural protonation sites whose inherent pKa determines which protons exist at a specific pH.
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