Hydrotropic Solubilization by Urea Derivatives: A Molecular Dynamics Simulation Study

Figure 2

Snapshots of MD simulations of urea aqueous solutions with and without nifedipine. Water molecules are deleted for the sake of clarity. The nifedipine molecule is in colored ball and stick, and urea molecules are in black line. (a) One nifedipine and 72 urea in 1000 water molecules (NF + UR + Water system), 𝑡=0 ns; (b) NF + UR + Water system, 𝑡=3 ns; (c) 72 urea in 1000 water molecules (UR + Water system), 𝑡=0 ns; (d) UR + Water system, 𝑡=3 ns.

(a)

(b)

(c)

(d)