Dear Amber users!
I need to find some solution for the problem of comparison of several
decomposition outputs having as the input 1) the same receptor but 2)
several different ligands?
In my case I performed 10 independent simulations with 10 different ligands
which have different poses within the receptor so the interaction residues
(within one protein) with each ligand will also be differ. After MMGBSA
made for each system I need to find and rank top 20 residues having
dominant contribution to the resulting enthalpy using decomposition method.
What are the general idea might be here most useful? Will it possible to
rank top residues in case of each system within each of the decomposition
output log file?
Thanks for any ideas,
James
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Received on Tue Feb 03 2015 - 07:00:03 PST
