The variational CCSD/MG3S M06/MG3S combination yielded reasonable agreement (−68.0 kcal/mol) with the binding energy obtained from a higher-level CCSD(T /MG3S calculation (−69.7 kcal/mol).
The binding energy obtained for E64 is 7.1 kcal/mol.
However, there are differences in the binding energies obtained using these two potentials.
The correlation coefficient between binding energies obtained by MOPAC and experimental binding energies is 0.68 (for 8 tested complexes), but any additional adjustable parameters have not been used.
The binding energy is obtained as -49 kJ/mol, which is significantly stronger than those of all other investigated hexapeptides.
For this reason, sometimes the prefactor is assumed as well and only the binding energy is obtained from the fit.
Polymer physical characteristics were also found to correlate with the binding parameters (number of binding sites and polymer template association energy) obtained from the Langmuir–Freundlich Isotherm (L FI) and affinity distribution spectra (AD).
We also include binding free energies obtained from docking analysis for comparison.
As a result the activation energy obtained from Figure 3 should correspond to the Mg binding energy.
Large negative binding energies were obtained for all the clusters as evident from Table 2.
