ADL: metal ion docking
forli at scripps.edu
Mon Aug 13 11:38:32 PDT 2012
basically, you can find the most likely binding location of any cation by looking at the
best energy of the postive potential (i.e. the absolute highest positive value) of the
electrostatic map calculated by AutoDock.
The inhibition, on the other hand, is a totally different issue, and I don't know if it is
possible to predict it upon a simple ion binding...
On 08/07/2012 09:36 PM, Nidhi Mathur wrote:
> Dear Sir/ Ma'am I am new to autodock. I would like to dock a metal ion say
> Mg with protein. i dont know how to prepare Mg ion as ligand. Also tell me
> if there is any way to find whether binding of Magnesium with protein will
> be sufficient to inhibit it or not.
> Nidhi Mathur
> nmathur at jpr.amity.edu
> Amity University - India's No 1 ranked non-profit pvt University
> View this message in context: http://autodock.1369657.n2.nabble.com/metal-ion-docking-tp7577539.html
> Sent from the AutoDock mailing list archive at Nabble.com.
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Stefano Forli, PhD
Olson Molecular Graphics Laboratory
Dept. Molecular Biology, MB-112
The Scripps Research Institute
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email: forli at scripps.edu
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