subject:"\[gmx\-users\] Tautomer Prediction"

Re: [gmx-users] Tautomer Prediction

2011-01-11 Thread Mark Abraham

On 12/01/2011 8:11 AM, Nancy wrote: Hi All, Using MarvinSketch v5.3.3 (ChemAxon software), the predicted pKa value of the acidic hydrogen on the thiazolidinedione ring of pioglitazone is 4.57 (see attached "Figure_1.gif"). Therefore, the predominant species at pH 7.0 predicted by MarvinSketc

[gmx-users] Tautomer Prediction

2011-01-11 Thread Nancy

Hi All, Using MarvinSketch v5.3.3 (ChemAxon software), the predicted pKa value of the acidic hydrogen on the thiazolidinedione ring of pioglitazone is 4.57 (see attached "Figure_1.gif"). Therefore, the predominant species at pH 7.0 predicted by MarvinSketch is the one depicted in "Figure_2.gif".