[Chimera-users] Drug-Metal Complexation Modeling

[Elaine Meng]

Hi Mickey,
I don't have experience in this area, but you might try asking on the Computational Chemistry List (www.ccl.net) as to what programs might be suitable for predicting the structure of your complex.   One way is to use their web form
http://www.ccl.net/cgi-bin/ccl/send_ccl_message
Best,
Elaine
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Elaine C. Meng, Ph.D. 
UCSF Computer Graphics Lab (Chimera team) and Babbitt Lab
Department of Pharmaceutical Chemistry
University of California, San Francisco

On Jul 2, 2011, at 1:46 AM, Mickey Branham wrote:

> Thanks Elaine,
> Yes, your comments were helpful. I did a bit of window shopping with Chimera (very impressive) but I think for this project it may not be the right set of tools. Briefly, what we're trying to do is to produce stable complexes of the dipeptide carnosine with a heavy metal (i.e. ruthenium III) by high energy ball milling.
>  
> So far this approach has been effective in producing nanosized particles which do contain [carn-Ru] complexes (ca. XRD, DSC/TGA, and FTIR) but their structure and molecularity appear to be polydispersed.
>  
> We are trying to predict the most stable complex stoichiometry so that we can optimize milling parameters (e.g. temp, inert gas, speed  and time) known to influence complex formation rate. Once we are able to reproducibly form the [carn-Ru] complex our plan is to characterize its anti-viral or anti-tumor activty.
>  
> Don't know if this seems interesting but any comments from you would be appreciated.
>  
> Thanks again for your response.
>  
> Cheers
> Mickey