Fig. 2

Analyzing the integration of TCS in SA hydrogel through SASA, RMSD, and H-bond (A) SA molecule; (B) TCS molecule; (C) side view of the TCS molecule; (D) SASA analysis fluctuations of the 10, 20, 30, and 40 wt% TCS in SA hydrogel composition; (E) SASA distribution diagram of the 10, 20, 30, and 40 wt% TCS in SA hydrogel composition; (F) RMSD analysis fluctuations of the 10, 20, 30, and 40 wt% TCS in SA hydrogel composition; and (G) normalized H-bond number diagram among SA-water molecules. All the SASA, RMSD, and H-bond analyses confirmed that 10 wt% TCS has the best and optimal state over the simulation