Table 2. Peptide–Peptide and Peptide–Water Interaction Energies.
| Tt/Tra (K/K) | EvdWPPb (kcal/mol) | EesPPc (kcal/mol) | EtotPPd (kcal/mol) | EvdWPWe (kcal/mol) | EesPWf (kcal/mol) | EtotPWg (kcal/mol) |
|---|---|---|---|---|---|---|
| 700/700 | –51 ± 1 | –510 ± 2 | –561 ± 1 | –151 ± 1 | –572 ± 2 | –723 ± 2 |
| 600/600 | –62 ± 1 | –513 ± 2 | –575 ± 1 | –165 ± 1 | –589 ± 2 | –753 ± 2 |
| 500/500 | –80 ± 1 | –517 ± 3 | –597 ± 3 | –175 ± 1 | –600 ± 4 | –775 ± 5 |
| 400/400 | –97 ± 1 | –508 ± 1 | –605 ± 1 | –184 ± 1 | –640 ± 2 | –824 ± 2 |
| 300/300 | –114 ± 1 | –518 ± 3 | –632 ± 3 | –192 ± 1 | –656 ± 5 | –848 ± 5 |
| 300/400 | –114 ± 1 | –528 ± 3 | –642 ± 3 | –194 ± 1 | –639 ± 5 | –833 ± 5 |
| 300/500 | –114 ± 1 | –529 ± 4 | –642 ± 4 | –194 ± 1 | –632 ± 8 | –826 ± 8 |
| 300/600 | –114 ± 1 | –555 ± 4 | –669 ± 4 | –194 ± 1 | –574 ± 7 | –768 ± 7 |
| 300/700 | –114 ± 1 | –568 ± 4 | –682 ± 4 | –195 ± 1 | –538 ± 7 | –732 ± 7 |
a
Translational (Tt) and rotational (Tr) temperatures of the solvent during simulation.
b
Intramolecular peptide interaction energy—van der Waals contribution.
c
Intramolecular peptide interaction energy—electrostatic contribution.
d
Total intramolecular peptide interaction energy.
e
Peptide–water interaction energy—van der Waals contribution.
f
Peptide–water interaction energy—electrostatic contribution.
g
Total peptide–water interaction energy.