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

Tivadar Orban t.orban at csuohio.edu
Mon Jan 12 21:53:00 CET 2004


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"?

Tivadar, Orban

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