Table 6. Location of the two energy mimima-like positions on the potential energy surfaces of Ac-Ala-Ala-Ala-NHMe based on methodology.
Position of the minimum | Position of the second funnel | |
---|---|---|
MP2/6-311(1d,1p) | Φ = −70, Ψ = −17 | Φ = −73, Ψ = −33 |
Amber99sb | Φ = −69, Ψ = −16 | Φ = −71, Ψ = −34 |
AMOEBA BIO09 | Φ = −69, Ψ = −37 | N/A |
CHARMM22 | Φ = −75, Ψ = −30 | Φ = −78, Ψ = −20 |
OPLS-AA | Φ = −74, Ψ = −33 | Φ = −71, Ψ = −16 |
OPLS-AAL | Φ = −75, Ψ = −30 | Φ = −79, Ψ = −11 |