[Chimera-users] Controling the configuration of chiral atoms.

[vincent zoete]

Dear Chimera team,

We are very satisfied daily users of Chimera for drug design and
protein engineering applications in our lab. Congratulations for your
great work!

I would like to come back on the point raised by Dr. Charbel MAROUN
recently. Having the possibility to change the configuration of
whatever chiral atom would be very useful for drug design
applications. It's true that we can do it using other software like
Pymol or HyperChem, to cite just two of them arbitrarily. But it would
be much more convenient to rapidly and graphically do it in Chimera,
without the need to switch to another program for that particular and
single action.
We are often working with D-amino acids and chiral small molecules. We
apreciate a lot the "Build Structure" module to construct or modifiy
such compounds, and allowing more control on the chiral center
configuration would be very useful.

Do you think you could consider adding such chirality inversion
command in the future?

Sincerely,

Vincent Zoete,
Molecular Modeling group - SIB

www.click2drug.org









===========================================================

Hello,
Sorry, Chimera does not do that.  I am pretty sure that SYBYL and
probably some other programs will do it, but you may want to ask on a
more general list such as CCL.net for a more certain and detailed
answer about other programs.
Best,
Elaine
-----
Elaine C. Meng, Ph.D.
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco

On Jan 28, 2011, at 6:15 AM, R. Charbel Maroun wrote:

> Hi everybody,
> Is there an easy and quick way to invert the chirality of an atom, say a Ca ?
> Greetings,
> -----------------------------------------
> R. Charbel MAROUN, Ph.D., H.D.R.