[Dock-fans] metal-containing ligand

John J. Irwin jji at cgl.ucsf.edu
Mon May 7 10:14:17 PDT 2007


Hi Agnes

You might like to look at our paper: Irwin JJ, Raushel FM, Shoichet BK,
"Virtual screening against metalloenzymes for inhibitors and
substrates.", Biochemistry, 2005, 44(37),12316-28. DOI
<http://dx.doi.org/10.1021/bi050801k>.

With Au, you may well have electronic effects that make the energetics
too subtle to be captured by classical mechanics approaches.

Good luck!

John


Simon Ágnes wrote:
>
> Dear Dockers,
>
>  
>
> I am wondering, if anyone has experience in docking metal-containing
> ligands, (by using any docking programs).
>
>  
>
> In fact, my ligand contains gold  ( Au(I) ),  - so I would be greatful
> to hear of any docking program that could reliably treat my ligand.
>
>  
>
> Regards,
>
>  
>
> Agnes      
>
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