2

Your approaches looks correct. Normally, the docking are done in physiological pH, so, only one pH. Maybe this is why you didn't see any works doing what you are trying ti do. But hey, this it is a good thing: you will be the first. My only recommendation is to carry all the calculations using the same protocol: same software, same protonation method, etc.


Only top voted, non community-wiki answers of a minimum length are eligible