In order to obtain the total binding free energy for CC-Tri, the contributions from the trimer and dimer steps are taken into account (Table ). Isolation of the bound conformations from the trimer step separation PMF minima and contact analysis reveal that the desired contact profile is maintained (Figures ), with salt bridges formed on only one side of the complex. The same analysis carried out on the dimer step also reveals that the restraints are effective in preserving the intermediate dimer complex in its 'open' conformation (Figure ).