Table 3.

MMPBSA based binding free energies of the complex, TLR2, vaccine and net delta energy in kcal/mol.

Energy component	Average	SD	SE of mean
Poisson Boltzmann
Complex
Van der Waals	− 10,522.8197	53.7628	5.3763
Electrostatic	− 95,157.9075	174.7182	17.4718
Polar solvation energy	− 15,551.4301	134.6322	13.4632
Non-polar solvation energy	323.3260	1.7048	0.1705
Gas phase energy	− 10,128.0819	196.1939	19.6194
Solvation energy	− 15,228.1041	134.0287	13.4029
Total	− 25,356.1860	145.5654	14.5565
TLR2 receptor
Van der Waals	− 8786.4960	51.1912	5.1191
Electrostatic	− 77,040.1613	169.8608	16.9861
Polar solvation energy	− 12,507.7310	140.3346	14.0335
Non-polar solvation energy	248.5080	1.1626	0.1163
Gas phase energy	− 9571.6074	178.9572	17.8957
Solvation energy	− 12,259.2230	139.9714	13.9971
Total	− 21,830.8304	123.7853	12.3785
Vaccine molecule
Van der Waals	− 1642.7355	23.7365	2.3737
Electrostatic	− 17,804.8459	97.0236	9.7024
Polar solvation energy	− 3326.9413	82.7583	8.2758
Non-polar solvation energy	86.2992	1.6065	0.1607
Gas phase energy	− 211.2407	94.4941	9.4494
Solvation energy	− 3240.6421	81.9779	8.1978
Total	− 3451.8828	54.2440	5.4244
Differences (Complex—TLR2–Vaccine)
Van der Waals	− 93.5882	9.9121	0.9912
Electrostatic	− 312.9003	46.2789	4.6279
Polar solvation energy	283.2422	44.5670	4.4567
Non-polar solvation Energy	− 11.4811	1.2082	0.1208
Gas phase energy	− 345.2339	45.0664	4.5066
Solvation energy	271.7610	44.3420	4.4342
Total	− 73.4728	9.1691	0.9169