Table 5.

Simulated characteristics of [VPGVG]₅ and AAAAA under strained and unstrained (relaxed) conditions in glucose or water

	Rg (nm)	Water-peptide energy (kJ/mol)	Peptide-peptide energy (kJ/mol)	Peptide-glucose energy (kJ/mol)	Entropy (J/(mol K))	RMSF (nm)	Number of water molecules within 0.30 nm of peptide	Number of hydrogen bonds with water	Number of hydrogen bonds with glucose
[VPGVG]5
2 M glucose (strained)	$2.986\pm 0.004$	−1126	−314	−938	1055	$0.021\pm 0.003$	$143\pm 13$	$30\pm 4$	$13\pm 3$
2 M glucose (relaxed)	$1.11\pm 0.01$	−847	−740	−1060	2534	$0.05\pm 0.01$	$69\pm 9$	$15\pm 2$	$18\pm 2$
Water (strained)	$2.986\pm 0.004$	−1756	−314	—	1152	$0.025\pm 0.003$	$234\pm 14$	$48\pm 4$	—
Water (relaxed)	$0.68\pm 0.01$	−1114	−939	—	3500	$0.50\pm 0.21$	$134\pm 13$	$34\pm 3$	—
AAAAA
2 M glucose (strained)	$0.583\pm 0.002$	−230	−86	−224	161	$0.010\pm 0.001$	$36\pm 8$	$7\pm 2$	$5\pm 2$
2 M glucose (relaxed)	$0.45\pm 0.01$	−226	−124	−221	550	$0.07\pm 0.02$	$25\pm 7$	$5\pm 2$	$5\pm 1$
Water (strained)	$0.583\pm 0.002$	−382	−85	—	163	$0.011\pm 0.001$	$61\pm 8$	$12\pm 2$	—
Water (relaxed)	$0.46\pm 0.02$	−377	−126	—	564	$0.09\pm 0.02$	$59\pm 7$	$12\pm 2$	—

Simulations were performed in water or 2 M glucose solution. The radius of gyration (Rg) is the RMS distance between the center of gravity of the peptides and their ends. Also shown are the accessible nonbonded energies between the peptides and water or glucose and the intrapeptide energy. The Coulomb potential includes a cutoff distance set to 0.9 nm and the long-range Coulomb energies are not accessible. RMSF is for fluctuations only in the C_α carbons of the peptides. Finally, we show the number of water molecules within 0.30 nm of the peptides and the number of hydrogen bonds for the peptide with water and with glucose. The radii of gyration, the RMSF values, and the numbers of water molecules are computed from data in the final 1 ns of the simulation. The determination of the entropy, using the quasiharmonic approach, made use of 4 ns (or 60 ns for relaxed [VPGVG]₅ only) of simulation time with the entropy using the whole window reported. Details of the water model are provided in Materials and Methods.