Table 4.

Binding free energies estimated for complexes. The values are given in kcal/mol.

MMGBSA				MMPBSA
TLR4-Agonist Vaccine with TLR4
Energy Component	Average	Std Dev	Err. of Mean	Energy Component	Average	Std Dev	Err. of Mean
Van der Waals Energy	−220.7	35.5	3.5	Van der Waals Energy	−220.7	35.5	3.5
Electrostatic Energy	1798.2	82.3	8.2	Electrostatic Energy	1798.2	82.3	8.2
Gas-Phase Energy	1577.5	55.4	5.5	Gas-Phase Energy	1577.5	55.4	5.5
Solvation Energy	−1628.4	56.6	5.66	Solvation Energy	−1615.3	54.0	5.4
Total	−1628.4	13.3	1.33	Total	−37.7	15.9	1.5
β-Defensin Vaccine with TLR4
Van der Waals Energy	−90.2	17.1	1.7	Van der Waals Energy	−90.2	17.1	1.7
Electrostatic Energy	790.7	74.6	7.4	Electrostatic Energy	790.7	74.6	7.4
Gas-Phase Energy	700.4	59.4	5.9	Gas-Phase Energy	700.4	59.4	5.9
Solvation Energy	−710.29	53.6	5.	Solvation Energy	−742.8	52.5	5.2
Total	−9.8	8.1	0.8	Total	−42.3	10.3	1.0
50S Ribosomal Protein L7/L12 Vaccine with TLR4
Van der Waals Energy	−361.1	35.6	3.5	Van der Waals Energy	−361.1	35.6	3.5
Electrostatic Energy	1723.3	52.5	5.2	Electrostatic Energy	1723.3	52.5	5.2
Gas-Phase Energy	1362.1	45.7	4.5	Gas-Phase Energy	1362.1	45.7	4.5
Solvation Energy	−1556.8	48.6	4.8	Solvation Energy	−1512.8	72.3	7.2
Total	−194.6	40.9	4.0	Total	−150.6	65.6	6.5