I am dealing with 3 complexes of the SAME ligand and three very similar proteins (sequence identify over 80%, structures having backbone RMSDs to within 1.5 angstrom). Following single trajectory MMPBSA, the ligand EEL varies by some 2kcal/mol.
I'm asking if this is warranted and if so on what grounds?
Thanks in advance
George
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Received on Sun Sep 02 2012 - 08:30:04 PDT
