Bioactive Conformational Ensemble Help - Create New Project - Step 2: Protonation state
Protonation state
Skip step
If you want to preserve the original hydrogen atoms of the molecule and skip this step, just click the button located at the top left corner of this page:
Show original molecule
In order to compare the original molecule with the Major microspecies or the rest of the possible protonation states, you can click the button located at the top right corner of this page:
After clicking it, a new modal window with the original molecule will appear at the bottom of the page. This window can be dragged wherever you want and for closing it you just have to ckick the close button (located at the top right corner of the modal window).
Major microspecies
The Major Microspecies determines the major (de)protonated form of the molecule at a specified pH 7.4. In this page, the major microspecies is shown in the first place.
For selecting the Major Microspecies you just need to click the Select this protonation state button in the bottom part of the cell:
Protonation states
Finally, clicking the Possible protonation states section at the bottom of the page, all the (de)protonated forms of the molecule at a specified pH in range from 0 to 14 will be shown:
Every state is shown in a cell:
For selecting the desired state you just need to click the Select this protonation state button in the bottom part of the cell: