Molecular Docking Server

keep metal ions
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Author:  gosu123 [ Mon Sep 23, 2013 8:01 am ]
Post subject:  keep metal ions

Dear DS,

I want dock the inhibitors to the protein which has cobalt ions and wants to keep this cobalt while doing my docking. Whenever I use protein with this ions I can not prepare the proteins for docking and gets error. When I delete this ions I have no problem of protein preparation and further docking.

Author:  bikadi [ Wed Sep 25, 2013 3:47 pm ]
Post subject:  Re: keep metal ions

Hi, yes, unfortunatelly docking to cobalt is not supported. It is important to note that ligand interactions with a transmetal element due to transmetal complex formation is a process that only quantum chemistry can correctly model.

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