Determining pKa values by simulation
Determination of the Constants of Acidity in Aqueous Environment

The methodology consists in comparing the results obtained from a judiciously chosen experiment to determine the pK_a value(s) with those calculated for the same experimental conditions, by choosing different numerical values of the constant(s) to be determined.

The sine qua non condition for this methodology to be implemented is that the numerical value of the quantity that is both measured and calculated depends on the value of the constant or constants to be determined.

Most often, experimental results are obtained in the form...