Hello:

I notice that the manual or tutorial in Gromacs (FEP, unbralla sampling, TI and so on) website for binding energy evaluation are all for protein in water. I am just wondering how can we evaluate the protein/ligand binding affinity for membrane system accurately? Probably the most difficult thing is to evaluate the term from protein/lipids and protein/water part, since the system is heterogeneous instead of homogeneous.

thank you very much.
Albert
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