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.
Mark
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