I’d appreciate any clarifications regarding the decomposition output and in particular “interactions” of specific residues with THEMSELVES.
Example of a ligand in complex with a receptor:
Resid 1 Resid 2 TOTAL
0VA 126 0VA 126 9.97
An associated question is whether the sum of the totals of pairwise interactions should be equal or nearly equal to deltaG-binding of the ligand.
Thanks in advance for any suggestions / comments
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Received on Tue May 26 2015 - 11:00:04 PDT
