PEG表面修饰密度抑制磷脂膜包裹纳米颗粒的动力学模拟

In this paper the influences of surface grafting density of PEG molecules on the interactions of nanoparticle with the biomembrane has been investigated via coarse-grained molecular dynamics simulations. As a result, structural variations and energies changes of grafted PEG molecules on the NPs, adsorbing dynamics of PEGs on the membrane as well as the wrap rates of the membrane were obtained to shed light on the PEGylation-mediated shielding mechanism in the adsorption of PEGylated NPs on the membrane. Our results indicates that the surface grafting density of PEGylated nanoparicles plays a crucial role in the stealth shielding behavior of PEGylated nanocarriers. These studies are consistent with experimental observations and to some extent give a molecular level interpretation of the macroscale observations of prolonged circulation half-life of stealth nanocarriers.