Aida Mariana Rebollar-Zepeda and Annia Galano First principles calculations of pKa values of amines in aqueous solution: Application to neurotransmitters International Journal of Quantum Chemistry 112
Many chemical compounds with important chemical, biological, and medicinal functions present acid-base equilibriums under physiological conditions. Their acidity is commonly expressed as pKa values. Predicting them with computational techniques with a reasonable accuracy is a very challenging task. A large set of strategies for protonated amino sites is tested in this article and the best performing are used to calculate the pKa's of different neurotransmitters.
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