Figure 6

Molecular dynamics simulation of the ligand-receptor complex (vaccine & TLR-3) (A) Temperature progression plot of ligand-receptor complex shows that temperature of the system reaches to 300K and remains nearly constant around 300K throughout equilibration phase (100 ps). (B) Ligand-receptor complex pressure progression plot indicates fluctuation of pressure throughout the equilibration phase of 100 ps with an average pressure value 1 bar. (C) RMSD-Root Mean Square Deviation of docked complex shows very minute deviation which reflects the stable microscopic interaction between ligand and receptor molecule. (D) RMSF-Root Mean Square Fluctuation plot of docked protein complex side chain fluctuation in plot generates peak which reflects the flexibility of side chain of docked protein complex.