Table 1. Density Functional Theory (DFT)-based Energy Calculation of Representative N-Terminal Aβ Conformers Containing or Lacking Arg5-based Salt Bridges in the Ser8-Phosphorylated and Nonphosphorylated Forms.
| number of conformers | R5-E3 salt bridge | R5-D7 salt bridge | ΔEpS8-np (hartrees)a | ΔΔE (hartrees)b | ΔΔE (kJ/mol)b | |
|---|---|---|---|---|---|---|
| test group | 7 | present | present | –567.268 ± 0.065 | 0.035 | 90.96 |
| 8 | absent | present | –567.291 ± 0.026 | 0.013 | 32.84 | |
| control group | 12 | absent | absent | –567.303 ± 0.023 |
a
Energy difference between the Ser8-phosphorylated and nonphosphorylated conformers of Aβ in hartrees.
b
Difference in the Ser8-phosphorylation-induced stabilization energy between test and control groups in hartrees and kJ/mol. The positive value means relative destabilization of test conformers when compared with the control group.