分子动力学模拟研究荧光分子芘在磺基甜菜碱胶束中的增溶

Abstract

The structural and dynamical properties of the solubilization process of pyrene within a zwitterionic surfactant sulfobetaine micelle were studied using molecular dynamics simulations. Our results showed that free pyrene as the fluorescence probe can be solubilized spontaneously into the micelle and prefers to be located in the hydrophobic core region. When the local concentration of pyrene increased, two probes could both enter into the core region and the excited dimmer of pyrene was formed, which presented a stacking mode of π-π conjugation. Since the π-π stacking interaction was very week, the formation of the excimer was a dynamic process with the two pyrene molecules alternately separating and associating with each other. The simulation showed that the method of molecular dynamics can investigate the location of probe molecules in the micelle in the molecular level, and interpret the dynamic behavior of the probes.