Table 1.
Unit (kcal/mol) | ΔEVDW | ΔESUR | ΔEGBELE | ΔETOT |
---|---|---|---|---|
Aβ42 | −23.1±9.9 | −3.2±1.1 | 4.1±6.4 | −22.2±13.6 |
Aβ40 | −13.4±8.6 | −2.5±1.6 | −6.6±13.3 | −22.5±20.7 |
Change (ΔΔE) | −9.7 | −0.7 | 10.7 | 0.3 |
ΔEVDW The change of Van der Waals energy in gas phase upon complex formation.
ΔESUR The change of energy due to surface area change upon complex formation.
ΔEGBELE The change of GB reaction field energy + gas phase Elec. energy upon complex formation.
ΔETOT =ΔEVDW +ΔESUR +ΔEGBELE The change of potential energy in water upon complex formation.