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 Post subject: keep metal ions
PostPosted: Mon Sep 23, 2013 8:01 am 

Joined: Tue May 28, 2013 7:12 am
Posts: 5
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.


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 Post subject: Re: keep metal ions
PostPosted: Wed Sep 25, 2013 3:47 pm 

Joined: Wed Oct 29, 2008 2:24 pm
Posts: 197
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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