Table 1. Calculated Total Energy (Etotal), Solvation Free Energy (Gsol), Average Enthalpy (H), Entropy (TS), and Gibbs Free Energy (G) Values for the Wild-Type and E46K Mutant-Type α-Synuclein Proteins.
| peptide | ⟨Etotal⟩ (kJ mol-1) | ⟨Gsol⟩ (kJ mol-1) | ⟨H⟩ (kJ mol-1) | –T⟨S⟩ (kJ mol-1) | ⟨G⟩ (kJ mol-1) |
|---|---|---|---|---|---|
| WT | 7146.5 | –16704.1 | –9557.4 | –7043.8 | –16601.4 |
| (±174.3) | (±169.7) | (±18.4) | (±8.4) | (±13.0) | |
| E46K | 5260.6 | –14756.2 | –9495.6 | –6991.3 | –16486.9 |
| (±450.8) | (±499.2) | (±60.9) | (±13.7) | (±54.2) |