Table 7.
Comparison of translational, vibrational, and rotational entropy among the AVP-RBD complexes calculated using the two-phase thermodynamic (2PT) model.
| Systems | ΔStr | ΔSrot | ΔSvib | Total ΔS¥ |
|---|---|---|---|---|
| Seq12 + RBD | -15.17 | -14.68 | -16.28 | -46.13 |
| Seq12 + RBDm$ | -15.17 | -14.71 | -13.44 | -43.33 |
| Sqe12m + RBD | -15.16 | -14.68 | -15.16 | -45.01 |
| Sqe12m + RBDm$ | -15.16 | -14.69 | -10.88 | -40.74 |
| Seq13m + RBD | -15.07 | -14.41 | -17.10 | -46.58 |
| Seq13m + RBDm$ | -15.07 | -14.33 | -0.43 | -29.85 |
¥
Entropy results were (harmonic approximation) calculated with NMODE. All entropy results have units kcal/mol (Temperature is 298.15 K).