Molecular Interactions in the Systems Composed of Curcumin, Water and Single-Walled Carbon Nanotube: A Molecular Dynamics Simulation Study

Here, the free energy of hydration of curcumin was calculated by thermodynamic integration method. The curcumin-curcumin aggregation was studied by molecular dynamics simulation in the aqueous media and in the presence of single-walled carbon nanotube (SWCNT). The value of 22.7 KJ . mol(-1) was computed for hydration free energy of curcumin. This relatively high value implied a hydrophobic nature for curcumin in a consistent manner with aggregated structures predicted by MD simulations. The results of MD simulations also showed that the insertion of SWCNT into the curcumin-water systems led to the destruction of the curcumin-curcumin aggregates and formation of aggregated structures between curcumin-SWCNT.