[gmx-users] Pioglitazone Tautomers
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.
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