  We explore some aspects of the microscopic structure of curcumin solutions
with water-dimethylsulfoxide solvent of variable composition. Molecular
dynamics computer simulations at isobaric-isothermal conditions are used for
this purpose. The model consists of the OPLS-UA type model for the enol
conformer of curcumin (J. Mol. Liq., 223, 707, 2016), the OPLS model for the
dimethylsulfoxide (DMSO) and the SPC/E water model. Radial distributions for
the centers of mass of curcumin molecules are evaluated and the corresponding
running coordination numbers are analyzed. The disaggregation of curcumin
clusters upon increasing the DMSO content in water-DMSO solvent is elucidated.
Changes of the distribution of water and DMSO species around curcumin molecules
are investigated. A qualitative comparison of our findings with the results of
other authors is performed. A possibility to relate predictions of the model
with the experimental observations in terms of the so-called critical
wateraggregation percentage is discussed.
