Structural aspects of the clustering of curcumin molecules in water. Molecular dynamics computer simulation study

We explore clustering of curcumin molecules in water by using the OPLS-UA model for enol conformer (J. Mol. Liq., 223, 707, 2016) and SPC-E model. With this purpose, solutions 2, 4, 8, 12, 16 20 3000 are studied extensive molecular dynamics computer simulations. Radial distributions centers mass evaluated running coordination numbers analyzed. The formation clusters on time is elucidated. internal structure within cluster described radial elements molecule, orientation descriptors, order parameter radius gyration. self-diffusion coefficient solute evaluated. distribution species around detail. A comparison our findings with simulation results other authors performed. possibility to relate predictions experimental observations discussed.