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The calculated enthalpy (H), entropy (−TS), and Gibbs free energy (G) of the simulated Zn(II)-bound Aβ40 (Zn:Aβ40) and Zn(II)-bound Aβ42 (Zn:Aβ42) structures in an aqueous solution
| 〈H〉 (kJ mol−1) | 〈Gsol〉 (kJ mol−1) | 〈−TS〉 (kJ mol−1) | 〈G〉 (kJ mol−1) | |
|---|---|---|---|---|
| Zn:Aβ40 | −2,979.8 (±16.3) | −2,235.9 (±24.9) | −2,096.2 (±28.5) | −5,076.0 (±20.6) |
| Zn:Aβ42 | −2,908.3 (±12.1) | −2,183.2 (±28.8) | −2,189.1 (±29.3) | −5,097.4 (±21.0) |
