Table 3.

Top 10 docked complexes of designed vaccines with TLR4. The values can be interpreted in kcal/mol.

TLR4−Agonist
Rank	Solution Number	Global Energy	Attractive VdW	Repulsive VdW	Atomic Contact Energy	Hydrogen Bond Energy
		↓
1	4	−29.63	−44.67	41.32	4.84	−5.12
2	7	6.71	−15.14	12.21	−1.23	−1.20
3	3	16.63	−23.10	24.78	8.02	−2.98
4	8	30.40	−17.64	22.04	12.26	−2.67
5	2	79.31	−8.74	81.87	2.58	−0.84
6	10	83.47	−49.20	155.60	15.30	−4.87
7	9	107.83	−42.49	146.03	17.89	−5.37
8	5	121.17	−32.38	193.07	6.66	−2.80
9	1	432.16	−30.72	570.71	4.75	−2.82
10	6	4149.68	−63.85	5310.77	8.60	−4.70
β−Defensin
Rank	Solution Number	Global Energy	Attractive VdW	Repulsive VdW	Atomic Contact Energy	Hydrogen Bond Energy
		↓
1	9	−3.41	−5.43	1.69	2.98	−2.97
2	7	10.42	−3.55	0.40	1.50	0.00
3	2	10.51	−58.47	80.50	20.95	−10.00
4	4	31.11	−3.73	0.00	4.15	0.00
5	6	364.44	−51.20	547.20	5.50	−10.07
6	1	615.86	−53.65	872.84	4.94	−1.23
7	10	918.64	−57.19	1206.60	8.00	−9.37
8	3	1371.21	−72.88	1860.69	4.42	−14.33
9	5	1617.02	−83.97	2179.88	17.45	−18.53
10	8	4445.60	−95.90	5699.42	15.36	−13.35
50S Ribosomal Protein L7/L12
Rank	Solution Number	Global Energy	Attractive VdW	Repulsive VdW	Atomic Contact Energy	Hydrogen Bond Energy
		↓
1	9	−11.03	−9.67	7.15	0.93	−1.31
2	4	−0.43	−3.27	1.17	2.48	−1.33
3	5	2.61	−4.54	6.50	2.57	−0.73
4	7	13.94	−10.63	5.23	2.94	−0.45
5	10	18.08	−1.80	0.00	3.89	−0.95
6	2	54.13	−39.14	116.61	8.41	−2.65
7	8	108.38	−40.95	195.97	11.18	−6.06
8	3	192.03	−16.85	216.91	14.88	−2.43
9	1	3011.31	−37.19	3794.70	6.44	−3.85
10	6	6854.97	−119.49	8726.07	23.31	−21.54