Re: Molmodel Digest, Vol 20, Issue 1

[Sunil Patel]

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@... <molmodel-request@...> wrote:

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Today's Topics:

  1. inorganic mol. docking (sudha.mrig@...)


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Message: 1
Date: Sun, 18 May 2008 09:22:13 -0700 (PDT)
From: sudha.mrig@...
Subject: [Molecular-modelling] inorganic mol. docking
To: molmodel@...
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       <58848cd9-2224-4dc4-b6f0-8124b1637fcf@...>
Content-Type: text/plain; charset=ISO-8859-1

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

Sudha


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