Hi,
Is it possible in GROMACS4.5 to perform computation of relative binding free
energy of a ligand to a protein due to mutation in the ligand ( or due tio
mutation in the protein)?
I have done the computation of solvation free energy of a solute in a solvent
using FEP but looking for some suggestions or tutorial on how to compute the
relative binding free energy in a protein-ligand system.
Any help will be appreciated.
Sanku
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