Table 2.

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

Energy component	Average	SD	SE of mean
Generalized born
Complex
Van der Waals	− 10,522.8197	53.7628	5.3763
Electrostatic	− 95,157.9075	174.7182	17.4718
Polar solvation energy	− 16,023.2839	140.2591	14.0259
Non-polar solvation energy	472.8864	4.4365	0.4437
Gas phase energy	− 10,128.0819	196.1939	19.6194
Solvation energy	− 15,550.3975	138.8135	13.8813
Total	− 25,678.4794	148.6605	14.8661
TLR2 receptor
Van der Waals	− 8786.4960	51.1912	5.1191
Electrostatic	− 77,040.1613	169.8608	16.9861
Polar solvation energy	− 12,863.0115	145.4925	14.5492
Non-polar solvation energy	358.4210	3.9722	0.3972
Gas phase energy	− 9571.6074	178.9572	17.8957
Solvation energy	− 12,504.5906	144.2641	14.4264
Total	− 22,076.1979	124.3022	12.4302
Vaccine
Van der Waals	− 1642.7355	23.7365	2.3737
Electrostatic	− 17,804.8459	97.0236	9.7024
Polar solvation energy	− 3475.5293	81.4546	8.1455
Non-polar solvation energy	128.1528	2.6121	0.2612
Gas phase energy	− 211.2407	94.4941	9.4494
Solvation energy	− 3347.3765	80.1900	8.0190
Total	− 3558.6172	51.8689	5.1869
Differences (Complex—TLR2–Vaccine)
Van der Waals	− 93.5882	9.9121	0.9912
Electrostatic	− 312.9003	46.2789	4.6279
Polar solvation energy	315.2570	43.5847	4.3585
Non-polar solvation energy	− 13.6874	1.3925	0.1393
Gas phase energy	− 345.2339	45.0664	4.5066
Solvation energy	301.5696	43.2835	4.3284
Total	− 43.6643	6.8491	0.6849