Molecular Docking Server

keep metal ions
Page 1 of 1

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.

Author:  rajesh0950 [ Mon Mar 19, 2018 9:50 am ]
Post subject:  Re: keep metal ions

Dear Admin,

I would like to check the interaction for protein-metal ion (calcium), and I tried the several time for validating but some error. Is it possible get the evaluating interaction of calcium ion with protein?

Thanking you for your answer.

Author:  bikadi [ Sat Mar 24, 2018 9:56 am ]
Post subject:  Re: keep metal ions

Hi, unfortunately it is not possible, it is a quantum mechanical problem.

Page 1 of 1 All times are UTC
Powered by phpBB © 2000, 2002, 2005, 2007 phpBB Group