. Author manuscript; available in PMC: 2012 Aug 17.

Published in final edited form as: J Am Chem Soc. 2011 Jul 22;133(32):12350–12353. doi: 10.1021/ja2033734

Table 1.

Fit of most appropriate conformers of mimics A, 1, and 3 on secondary structures (based on QMD analyses).^a

structure	seq.	A		1		3

		ΔG	rmsd	ΔG	rmsd	ΔG	rmsd
3₁₀-helix	i-i+1			2.55	0.22	2.09	0.55
	i-i+2	1.66	0.28	2.43	0.25
	i-i+3			1.27	0.49

α-helix	i-i+1			2.00	0.47	2.09	0.50
	i-i+2	1.62	0.25	2.55	0.30
	i-i+3			0.73	0.14
	i-i+4			1.27	0.18

π-helix	i-i+1			2.55	0.14	2.09	0.54
	i-i+2	1.63	0.33	2.99	0.30
	i-i+3			2.43	0.31
	i-i+4			0.85	0.35
	i-i+5			1.27	0.27

β-strand	i-i+1					2.24	0.46
β-strand	i-i+2			1.19	0.19

β-sheet (parallel)	i-i+1			1.01	0.10
β-sheet (parallel)	i-i+2			2.55	0.20

sheet/β-turn/sheet	i-i+1	0.19	0.23			2.25	0.49
	i-i+2			1.19	0.12
	i-i′			2.74	0.27
	i-i′ +1			0.59	0.08
	i-i′ +2			0.81	0.18
	i^t-i+1			1.38	0.09
	i-i^t′	0.14	0.06	0.75	0.25
	i^t-i^t′ +1			1.00	0.42

All RMSD values (Å) are for the conformers (within 3.0 kcal/mol of the minimum energy) that overlay on the secondary structures shown (ΔG values are in kcal/mol). See supporting for secondary structure templates.