Table 3 Energies (au), binding energy (kcal/mol) of complexes 1 and 2
Complex | ||
|---|---|---|
Aspartic-Lysine complex (1a) | −853.69864 | |
Aspartate ion-lysine ion (1b) | −853.68014 | |
Glutamic-lysine complex (2a) | −892.73339 | |
Glutamate ion-lysine ion (2b) | −892.70054 | |
Complex | Binding energy | Binding energy + Solvation energy |
1a | −13.6 | −25.4 |
1b: vs. ions | −121.2 | −7.0 |
1b: vs. neutral species | −2.0 | −13.7 |
2a | −12.9 | −24.4 |
2b: vs. ions | −119.9 | −4.6 |
2b: vs. neutral species | −4.0 | −13.4 |