. Author manuscript; available in PMC: 2022 Oct 4.

Published in final edited form as: J Chem Inf Model. 2021 Oct 21;61(11):5601–5613. doi: 10.1021/acs.jcim.1c00771

Table 3.

Average Potential Energy of Each β-Turn

Solvent	Type	AMBER ff03		AMBER10:EHT
Solvent	Type	Potential energies^a	N_conf/N_all^b	Potential energies^a	N_conf/N_all^b
CHCl₃	type II′	−2068.16 ± 31.10	100/1343	−1967.47 ± 30.42	100/5821
	type II	−2062.39 ± 31.51	100/547	−1966.19 ± 31.65	100/357
	3–4 cis	−2063.76 ± 34.82	100/4224	−1966.41 ± 33.07	100/3595
CHX	type II′	2504.51 ± 47.28	100/3046	2652.29 ± 52.29	100/8401
	type II	2516.80 ± 47.43	100/422	2644.81 ± 44.47	100/158
	3–4 cis	2514.66 ± 39.71	100/3741	2654.49 ± 51.12	100/1405
HEX	type II′	2764.98 ± 46.33	100/3835	2884.28 ± 45.13	100/7539
	type II	2765.23 ± 58.91	100/220	2895.75 ± 46.66	49/49
	3–4 cis	2755.76 ± 41.99	100/4027	2890.36 ± 52.69	100/3150

Unit in kcal/mol.

N_conf was employed to calculate the average potential energy and NOE violations. N_all is the total number of corresponding β-turn conformations out of 10,000 at T = 300 K.