I’m dealing with a homo-dimer (A and B subunits) in complex with two identical ligands.
In MMGBSA calculations, I considered as complex the dimer (A/ligandA-B/ligandB), as receptor (sub-unit A/ligandA) and as ligand (sub-unit B/ligandB). The calculation resulted in the expected output.
I’d like now to determine deltaG binding of ligandA and ligandB. I have the parameter files of both ligands. I’m a bit stuck on how to do this without re-running MD simulations.
Grateful in advance for any suggestions
Regards
George
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Received on Thu Feb 26 2015 - 08:00:13 PST
