Table 1.

Ar-Bb interaction energies (kJ·mol^-1)

	FGG			WGG			YGG
conformer	N†	C‡	Total	N†	C‡	Total	N†	C‡	Total
0	0.2	0.0	0.2	0.0	-23.6	-23.6	-0.5	0.0	-0.5
1	-2.2	-3.0	-5.2	-1.6	-28.5	-30.1	-2.8	0.0	-2.8
2	-1.2	0.0	-1.2	-0.3	-2.5	-2.8	0.0	-2.9	-2.9
3	0.0	2.8	2.8	-1.9	-9.6	-11.5	0.0	-1.3	-1.3
4	0.0	-2.6	-2.6	-1.2	-19.8	-21.0	0.8	0.0	0.8
5	0.9	-15.4	-14.5	1.0	7.0	8.0	0.0	3.7	3.7
6	-2.8	-2.2	-5.0	-0.3	-11.5	-11.8	-0.9	0.0	-0.9
7	-0.7	0.0	-0.7	-2.8	-2.9	-5.7	-0.5	-14.6	-15.1
8	-0.3	0.0	-0.3	-2.8	-9.1	-11.9	0.9	0.0	0.9
9	0.7	-5.4	-4.7	0.0	2.6	2.6	0.0	1.9	1.9
average	-0.5	-2.6	-3.1	-1.0	-9.8	-10.8	-0.3	-1.3	-1.6

^†interaction energies between the aromatic side chain and the Ac-N₁H group (Figure 1a, Scheme 1S).

^‡interaction energies between the aromatic side chain and the Gly-Gly-NHMe and the C₁=O groups (Figure 1a, Scheme 1S).