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

TL;DR

This study uses molecular dynamics simulations to analyze how curcumin molecules cluster in water, examining their structure, formation, and dynamics to better understand their behavior in aqueous solutions.

Contribution

It provides detailed molecular-level insights into curcumin clustering in water using extensive simulations and compares results with other studies.

Findings

Clusters form over time and depend on concentration.

Internal structure and orientation of molecules within clusters are characterized.

Water distribution around clusters is detailed and analyzed.

Abstract

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