Table 2. Table of Energetic Calculations Using HADDOCKa.
| entry | electrostatic energy score (arbitrary units of energy) | van der Waals energy score (arbitrary units of energy) | score | buried surface area (A•2) | effect |
|---|---|---|---|---|---|
| peptide 1 | –284.989 ± 2.3 | –113.23 ± 1.1 | –94.364 ± 7.2 | 927.565 ± 32 | B |
| peptide 2 | –386.163 ± 1.7 | –127.31 ± 2.2 | –104.789 ± 4.3 | 1024.23 ± 21 | C |
| peptide 3 | –272.940 ± 2.4 | –111.43 ± 0.17 | –93.334 ± 9.6 | 995.967 ± 34 | B |
| peptide 4 | –265.347 ± 1.1 | –105.61 ± 0.9 | –87.56 ± 3.5 | 1021.25 ± 29 | B |
| peptide 5 | –388.163 ± 4.2 | –190.20 ± 1.4 | –155.53 ± 9.2 | 1123.57 ± 37 | D |
| peptide 6 | –383.163 ± 3.3 | –187.36 ± 1.9 | –143.034 ± 10.13 | 1017.77 ± 41 | D |
a
Effect; The experimentally determined effect on interaction of ACE2 with S-RBD. A: No effect on interaction with S-RBD. B: Slightly inhibits interaction with S-RBD. C: Strongly inhibits interaction with S-RBD. D: Abolishes interaction with S-RBD.