Feb 16 2024
You can perform the following analysis of Protonation states vs pH using MolSoft's pKa Model:
To do this:
Concentration is percentage of that protonation form at certain pH. You may have mixture of of different species/states at some pH (e.g: 40% + 60%)
You will see a plot of Specie Fraction vs pH and the table will contain the specie fraction for pH The plot and table is fully interactive so you can click on either the plot or row and it will make a selection. You can also unselect and remove from the plot using the toggle button in the 'sel' column.
You will see a plot of Charge vs pH and the table will contain the pH and the charge. There is an option to display the isoelectric point.
A table will be displayed with the Specie and concentration.
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