Fig. 18
(A) RMSD (root-mean-square deviation) curves indicate backbone stability over time: the black line represents ELANE–Ani HBr, and the red line represents CCL5–Ani HBr. (B) Radius of gyration (Rg) profiles over 100 ns showing that the 5CMD–Ani HBr complex remains compact until ~ 35 ns before a modest expansion, whereas the 5ABW–Ani HBr complex maintains a consistently stable and tighter conformation throughout. (C) SASA profiles over 100 ns reveal only minor fluctuations for both complexes, stabilizing into plateaus, while Rg data show the 5CMD–Ani HBr complex loosens slightly after ~ 40 ns and the 5ABW–Ani HBr complex remains consistently compact. (D) Time‐resolved hydrogen‐bond counts showing both complexes sustain an average of ~ 2 H-bonds over 100 ns (0–6 for 5CMD–Ani HBr, 0–5 for 5ABW–Ani HBr).
