Hello there, I am trying to run some simulations in attempts to calculate binding free energy between ligands and a protein using the FEP method, but until now I did not have any success. I have been looking for bibliography over this subject, but, as you may know, there aren't many works about FEP. What I found is one job where the solvation of amino acids analogs was calculated, but there wasn't any mention about the usage of the method in protein-ligand systems. What I would like to ask is: Is it possible to develop work over free energy calculations using the FEP method in protein-ligand systems?
Thanks a lot, Diego Nolasco
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