[AMBER] Binding deltaG in ligand pose selction

From: anu chandra <anu80125.gmail.com>
Date: Wed, 20 Jul 2016 17:14:03 +0100

Dear Amber users,

I am trying to predict the best binding pose of a ligand to protein. For
this, I ran short simulations (30-50 ns) of different docked poses of the
ligand with protein. I just wonder whether a comparison of deltaG binding (
calculated using MMPBSA.py) will be helpful in identifying the most
probable binding pose of the ligand?

Many thanks on in advance

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Received on Wed Jul 20 2016 - 09:30:02 PDT
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