[ Concentration | Charge | List Species at pH ]

You can perform the following analysis of Protonation states vs pH using MolSoft's pKa Model:

Plot Concentration vs pH
Plot Charge vs pH
List Species at pH

To do this:

Read in a sd file or sketch the molecule of interest.
Right click on the chemical and choose Chemistry/Protonation states vs pH
Click on the tab for the analysis you want to undertake.

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%)

10.19.1 Plot Concentration vs pH

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.

10.19.2 Plot Charge vs pH

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.

10.19.3 List Species at pH

A table will be displayed with the Specie and concentration.