[AMBER] working with mmpbsa with protein and three ligands in same complex

From: Sadaf Rani <sadafrani6.gmail.com>
Date: Sun, 17 Jan 2021 15:36:31 +0500

Dear Amber user
I have a query and need your suggestions, please. I want to calculate
ligand binding affinities of a protein-ligand complex in which I have 1
ligand and two cofacors in the same complex. How should I calculate binding
affinities of all with protein using mmpbsa? Do I need to built separate
complexes for all of the three ligands (ligand plus cofactors)?
Any suggestions for the work flow, please?
Thanks in advance.
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Received on Sun Jan 17 2021 - 03:00:02 PST
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