Table 3. Performance of Selected SE Methods for the Energies and Structures of Peptides in the Set Considered by Thiel and Co-Workers226 a.
AM1 | OM2 | DFTB2/mio | |
---|---|---|---|
relative energies (kcal/mol) | 2.0 | 1.7 | 1.1 |
backbone H-bond lengths (Å) | 0.22 | 0.34 | 0.26 |
backbone dihedral angles (deg) | 17 | 12 | 9 |
Presented are mean unsigned deviations from the respective references; data are taken from ref (33).