TABLE 2.
The total stabilizing energy at t = 0 ns and t = 300 ns for the disease relevant Y10A mutant Aβ1-42 fibril (PDB ID: 2NAO) interacting with cyclotide Cter-M (PDB ID: 2LAM).
| Total stabilizing energy | 0th ns frame | 300th ns frame |
|---|---|---|
| Hydrogen Bond Energy (kJ/mol) | 0 | 0 |
| Electrostatic Energy (kJ/mol) | −6.34 | −22.52 |
| Van der Waals Energy (kJ/mol) | −159.43 | −152.48 |
| Total Stabilizing Energy (kJ/mol) | −165.77 | −175.01 |
| Number of interface residues | 67 | 63 |
| Normalized Energy per residue (kJ/mol) | −2.47 | −2.78 |
| No. of Hydrophobic Interactions | 4 | 5 |
| No. of van der Waals Pairs | 6,558 | 6,161 |
| No. of Salt Bridges | 0 | 1 |
| No. of Potential Favourable Electrostatic Interactions | 3 | 5 |