In silico design of a multi-epitope vaccine against HPV16/18

BMC Bioinformatics

Table 7 Computed binding free energies of TLR4, vaccine, and TLR4-vaccine complex

Energy component	TLR4	Vaccine	TLR4-vaccine complex
MM-PBSA
Van der waals	− 4972.65	− 3443.31	− 8588.79
Electrostatic	− 42,296.36	− 34,194.44	− 75,233.52
Polar solvation	− 7379.77	− 6204.95	− 14,714.86
Non-polar solvation	130.07	130.32	237.22
Delta gas phase	− 47,269.01	− 37,637.75	− 83,822.31
Delta solvation phase	− 7249.7	− 6074.63	− 14,477.64
Delta total	− 54,518.71	− 43,712.38	− 98,299.95
MM-GBSA
Van der waals	− 4972.65	− 3443.31	− 8588.79
Electrostatic	− 42,296.36	− 34,194.44	− 75,233.52
Polar solvation	− 8208.54	− 6899	− 16,238.59
Non-polar solvation	194.93	212.74	383.79
Delta gas phase	− 47,269.01	− 37,637.75	− 83,822.31
Delta solvation phase	− 8013.61	− 6686.26	− 15,854.8
Delta total	− 55,282.62	− 44,324.01	− 99,677.11

ISSN: 1471-2105