Figure 7

Figure 7

MD simulations of six AMK ingredients with EGFR for 100 ns. (A) Simulation trajectories of six AMK ingredients with EGFR in the aqueous solution system for 100 ns. (B) RMSD plot of AMK ingredients with EGFR for 100 ns. (C) RMSF plot of AMK ingredients with EGFR for 100 ns. (D) High-flexibility amino acids (potentially reactive residues). (E) The number of AMK hydrogen bonds with EGFR for 100 ns. (F,G) Binding-free energies of AMK ingredients with EGFR for 100 ns. ΔGGAS = ΔVDWAALS + ΔEEL; ΔGSOLV = ΔEGB + ΔESURF; ΔTOTAL = ΔGGAS +ΔGSOLV. EGFR—Epidermal Growth Factor Receptor. ΔEEL—Electrostatic Interaction Energy ΔESURF—Nonpolar Solvation Energy, ΔEGB—Polar Solvation Energy.