Table 5. Relative energies of the three helical structures of Ac-Ala-Ala-Ala-NHMe by MP2/6–311(1d,1p) quantum calculations in vacuo.
Energy/Eh | Relative Energy/ kcal | |
---|---|---|
classic α-helix | -988.0102 | 1.958 |
Némethy-, N- or 3.613/10-helix | -988.0134 | 0.00 |
“dynamic” | -988.0126 | 0.501 |