Table 4. Average rmsd’s between the Bound State Conformation and MD Structures of the Capped Peptides^a.

force field	backboneb (Å) ± sdev β-turnc	backbone (Å) ± sdev β-hairpind
Amber ff99SB-ILDN (1)	1.39 ± 0.13	2.67 ± 0.34
Amber ff99SB-ILDN (2)	1.66 ± 0.10	2.65 ± 0.38
GROMOS96 43a1p	0.32 ± 0.14	2.18 ± 0.31
GROMOS96 53a6	0.29 ± 0.11	2.23 ± 0.31

^aAverage rmsd’s were calculated over the last 0.1 μs of the trajectories.

^bBackbone atoms include N, C_α, and C.

^cβ-Turn (⁷⁷DEET⁸⁰).

^dβ-Hairpin (⁷²AQLQLDEETGEFL⁸⁴).