Hydrotropic Solubilization by Urea Derivatives: A Molecular Dynamics Simulation Study

Figure 3

Snapshots of MD simulations of methylurea 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 methylurea molecules are in black line. (a–d) NF + MU + Water system. (a) 𝑡=3 ns, OA direction; (b) 𝑡=3 ns, OC direction; (c) 𝑡=4 ns, OA direction; (d) 𝑡=4 ns, OC direction. (e and f) MU + Water system, OA direction. (e) 𝑡=3 ns; (f) 𝑡=4 ns. OA, OB, and OC are the three dimensions of the cubic simulation boxes; O is the original point.

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