4. Determining pKa values by simulation

4.1 Determination of pKa values by identifying experimental and simulated curves

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...