[Molecular-modelling] Re: Molmodel Digest, Vol 20, Issue 1

Sunil Patel via molmodel%40net.bio.net (by sunil.patel from camcellnet.com)
Mon May 19 12:15:05 EST 2008


Dear Sudha,

There are no real programs that "docks" inorganic molecules. The best way to
handle this is usually you place the molecule in the binding site, set up
the forcefields (ie Charges on the molecule), you can add restraints if you
know which residues/atoms it co-ordinates to and run MD simulation.

regards,

Sunil.


On 19/05/2008, molmodel-request from oat.bio.indiana.edu <
molmodel-request from oat.bio.indiana.edu> wrote:
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> Date: Sun, 18 May 2008 09:22:13 -0700 (PDT)
> From: sudha.mrig from gmail.com
> Subject: [Molecular-modelling] inorganic mol. docking
> To: molmodel from net.bio.net
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> I want to dock an inorganic molecule like ZnSO4, MgOAc etc. with a
> protein molecule. I could not locate any docking software which can
> handle in organic molecule.  If anyone can help me in this regard.
> Thanks
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> Sudha
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