[gmx-users] binding energy for membrane system

Albert mailmd2011 at gmail.com
Thu Jul 25 06:51:29 CEST 2013


  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 

thank you very much.

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