Table 2.
Averaged binding energies (kcal/mol) and surface burial of ThT and its neutral analog, PIB, to the Aβ protofibrils
| Unit (kcal/mol) | ΔEVDW | ΔESUR | ΔEGBELE | ΔETOT | Surface burial |
|---|---|---|---|---|---|
| Aβ9-40 + ThT | −11.1 ± 8.9 | −0.9 ± 0.7 | 2.1 ± 2.2 | −9.9 ± 7.8 | 35 ± 19% |
| Aβ9-40 + PIB | −21.1 ± 7.5 | −2.2 ± 0.8 | 6.1 ± 0.7 | −17.2 ± 7.9 | 56 ± 17% |
| Change (ΔΔE) | −10.0 | −1.3 | 4.0 | −7.3 | – |
| Aβ17-42 + ThT | −16.4 ± 6.3 | −1.6 ± 0.6 | 2.7 ± 1.3 | −15.3 ± 5.8 | 43 ± 13% |
| Aβ17-42 + PIB | −20.5 ± 10.7 | −2.3 ± 1.0 | 5.9 ± 2.4 | −16.9 ± 9.5 | 52 ± 20% |
| Change (ΔΔE) | −4.1 | −0.7 | 3.2 | −1.6 | – |
ΔEVDW: The change of VDW energy in gas phase upon complex formation.
ΔESUR: The change of nonelectrostatic solvation energy due to surface area change upon complex formation.
ΔEGBELE: The change of GB electrostatic solvation energy + gas phase electrostatic energy upon complex formation.
ΔETOT = ΔEVDW +ΔESUR + ΔEGBELE: The change of potential energy in water upon complex formation.
GB: Generalized Born reaction field energy.