[gmx-users] FEP method in protein-ligand systems

Diego Nolasco nolasco1980 at gmail.com
Thu Jul 26 19:16:14 CEST 2007

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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