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

[Diego Nolasco]

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
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://maillist.sys.kth.se/pipermail/gromacs.org_gmx-users/attachments/20070726/714040b7/attachment.html>