[Chimera-users] Energy calculation

Elaine Meng meng at cgl.ucsf.edu
Tue Oct 7 16:46:56 PDT 2014


Hi Bobo,
Aldo is exactly right.  You want something like a free-energy calculation or estimation, which Chimera does not do. 

Besides the tool Aldo mentioned, I've also heard of SDM <http://mordred.bioc.cam.ac.uk/sdm/sdm.php> , but I haven't tried either of them myself.
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 Oct 7, 2014, at 3:53 PM, Aldo Segura <aldosegura at gmail.com> wrote:

> Hi Bobo,
> I think Chimera does not have such capability. I would suggest you trying with FoldX: foldx.crg.es
> Best,
> Aldo
> 
> 2014-10-07 17:04 GMT-04:00 <bobo2412 at gmail.com>:
> Hi,
> Do you know if chimera can do energy calculation? I have a protein I want to mutate some residues and calculate the energy difference before and after the mutation. Do you know if I can do that in chimera?
> Thanks,
> Bobo




More information about the Chimera-users mailing list