[gmx-users] Pioglitazone Tautomers

Mark Abraham Mark.Abraham at anu.edu.au
Mon Jan 10 00:52:46 CET 2011

On 10/01/2011 10:11 AM, Nancy wrote:
> Hi All,
> I am performing molecular docking and molecular dynamics simulations 
> of the thiazolidinedione pioglitazone binding to the PPAR-gamma 
> receptor protein (PDB ID: 1ZGY).  The thiazolidinedione ring can exist 
> in numerous different tautomeric states; I have attached a figure 
> depicting several of them.  Which tautomer would be dominant at the 
> physiological pH of ~7.0?
> Also, are there any software programs that can predict which tautomer 
> would be correct?

Googling "tautomer prediction" looks like it has good leads.


More information about the gromacs.org_gmx-users mailing list