[gmx-users] Free energy perturbation enzyme + 5 a.a. Peptide

[Tivadar Orban]

Hi,

I am attempting to calculate the binding free energy, after docking the
peptide to the enzyme with Autodock.
Would it be reasonable to use the free energy perturbation method on a
system composed of an enzyme and a five amino acid peptide? Is the five
amino acid peptide too large to "grow"?

Regards,
Tivadar, Orban