Toward Structure Prediction for Short Peptides Using the Improved SAAP Force Field Parameters

Table 1

Existence ratios (%) of representative structures of chignolin obtained by the SAAP-MC simulation at 300 K in water.

Trajectory number	A (A^′)	B	C	Other
1	58.5 (11.2)	25.9	2.3	13.3
2	54.7 (11.3)	26.6	6.6	12.1
3	50.4 (8.4)	42.4	3.8	3.4
4	49.3 (11.4)	30.7	2.9	17.1
5	45.4 (10.6)	37.8	6.1	10.7
6	44.3 (8.9)	47.9	0.0	7.8
7	37.9 (19.5)	40.2	2.4	19.5
8	37.6 (8.5)	27.9	0.0	34.5
9	36.5 (11.2)	30.7	6.2	26.6
10	34.7 (6.6)	27.3	4.2	33.8
11	32.1 (8.0)	32.9	5.5	29.5
12	31.2 (9.7)	23.5	0.0	45.3
13	19.8 (3.5)	43.7	5.3	31.2
14	14.2 (2.5)	31.8	0.0	54.0
15	13.6 (0.0)	56.8	6.3	23.3
16	12.8 (2.6)	60.0	7.9	19.3
17	10.5 (0.0)	59.3	0.0	30.2
18	1.1 (0.0)	65.1	0.0	33.8
19	0.0 (0.0)	70.4	5.5	24.1
20	0.0 (0.0)	83.2	10.2	6.6
Average	29.2 (6.7)	43.2	3.8	23.8