Dear AMBER,
I'm interested in calculation the relative binding free energy of mutating a ligand dimer AA into dimer BB, where the ligand in the dimer has non-covalent interaction with each other, and both fit into the same protein pocket.
Considering a single atom mutation from A->B, is it possible to use TI to calculate the relative binding free energy of AA-->BB transformation? What will be the right way to do it?
Any thoughts or literature references will be appreciated.
Thanks.
Yours sincerely,
Yuan
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Received on Fri Jun 03 2016 - 16:00:02 PDT
