Comments on The Curious Wavefunction: Tautomers need some love

Thanks very much for your note. I will indeed cons...

2009-11-10T06:13:57.461-08:00

Thanks very much for your note. I will indeed consider attending the symposium and if possible, submitting an abstract.

Thanks for the insightful comments. The article is...

2009-11-06T11:41:23.877-08:00

Thanks for the insightful comments. The article is inspired by the fact that frequently computational chemists ignore tautomers.

This discussion will continue with a special JCAMD Perspective issue of invited papers on tautomers. It should appear sometime mid-2010.

In addition, Terry Stouch and I are organizing a symposium on tautomers for the Fall 2010 ACS meeting in Boston. Please consider submitting an abstract if you have experience on the topic or attending the symposium to learn more.

I agree. Nice post! It would be really nice to hav...

2009-10-29T18:01:49.909-07:00

I agree. Nice post! It would be really nice to have a docking program that calculates tautomers on the fly.

"Now let's say you want to dock this compound to a...

2009-10-29T07:05:23.722-07:00

"Now let's say you want to dock this compound to a protein to predict a ligand orientation. Which tautomer on earth do you possibly choose?"

This is a very important point indeed! I have been advocating for a long time, that docking programs must sample protonation states (including tautomers) on the fly and not require the user to predefine them, see my old blog post about this for more details:
http://www.simbiosys.ca/blog/2008/05/17/correct-protonation-state-for-docking/

ZZ

I have always enjoyed the study of tautomers and t...

2009-10-29T03:45:06.038-07:00

I have always enjoyed the study of tautomers and their activity with the DNA.