[gmx-users] FEP for ligand mutation
msanku65 at yahoo.com
Sun Jan 22 21:06:53 CET 2012
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.
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