# On the properties of a single OPLS-UA model curcumin molecule in water, methanol and dimethyl sulfoxide. Molecular dynamics computer simulation results

## TL;DR

This study uses molecular dynamics simulations to analyze the structural and dynamic properties of a single curcumin molecule in water, methanol, and DMSO, revealing solvent effects on its behavior.

## Contribution

It introduces a specific OPLS-UA model for curcumin and applies it to study solute-solvent interactions in three different solvents.

## Key findings

- Detailed changes in the internal structure of curcumin in different solvents
- Analysis of hydrogen bonding patterns between curcumin and solvents
- Self-diffusion coefficients of curcumin in water, methanol, and DMSO

## Abstract

The properties of model solutions consisting of a solute --- single curcumin molecule in water, methanol and dimethyl sulfoxide solvents have been studied using molecular dynamics (MD) computer simulations in the isobaric-isothermal ensemble. The united atom OPLS force field (OPLS-UA) model for curcumin molecule proposed by us recently [J. Mol. Liq., 2016, 223, 707] in combination with the SPC/E water, and the OPLS-UA type models for methanol and dimethyl sulfoxide have been applied. We have described changes of the internal structure of the solute molecule induced by different solvent media in very detail. The pair distribution functions between particular fragments of a solute molecule with solvent particles have been analyzed. Statistical features of the hydrogen bonding between different species were explored. Finally, we have obtained a self-diffusion coefficient of curcumin molecules in three model solvents.