Title: Aspects of the microscopic structure of curcumin solutions with water-dimethylsulfoxide solvent. Molecular dynamics computer simulation study
Author(s):

	T. Patsahan (Institute for Condensed Matter Physics of the National Academy of Sciences of Ukraine, 1 Svientsitskii St., 79011 Lviv, Ukraine; Institute of Applied Mathematics and Fundamental Sciences, Lviv Polytechnic National University, 12 S. Bandera Str., UA-79013 Lviv, Ukraine) ,
	O. Pizio (Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior, 04510, Cd. Mx., México)

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 water aggregation percentage is discussed.

Key words: curcumin, united atom model, molecular dynamics, water, dimethylsulfoxide, clusters

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