. Author manuscript; available in PMC: 2012 Jun 26.

Published in final edited form as: J Am Chem Soc. 2010 Dec 23;133(3):462–477. doi: 10.1021/ja1071916

Table 9.

QMD analysis of 4.^a


	F1	F2	F3	F4	F5	F6	F7
population	25	19	16	13	17	5	6

ΔE (kcal/mol) from lowest energy conformer overall	0.00	0.03	0.16	0.24	0.33	0.50	0.85

min. C^β - C^β in family	13.92	13.18	14.10	13.63	12.62	13.35	13.78
max. C^β - C^β in family	14.48	13.56	14.32	14.24	13.13	13.44	14.11

corresponds to^b		β-sheet^c			α-helix

A total 10 families were identified, but F8 - 10 were omitted. F8 and F10 have only one structure, and F9 has 3. All the conformers in F8 – 10 were at least 0.92 kcal/mol less stable than the global minimum.

Representative structures in the families highlighted overlay with the these secondary structures as represented in the figures accompanying this table.

Parallel form.