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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