[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.
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

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