Simulation study of influences of chain length on the shielding effect of PEGylated nanoparticles / 国际生物医学工程杂志

ABSTRACT

Objective To investigate the influence of surface grafting density of polyethylene glycol (PEG) molecules on the interactions of nanoparticle with the biomembrane.Methods The dynamics of polymer as well as its shielding effect on the wrap of the membrane were investigated using coarse-grained (CG) molecular dynamics simulations.A coarse grained model force field,MARTINI,was employed for its ability to reproduce experimental properties of various lipid dynamics and some kinds of polymer as well.Results As a result,structural variations and energy changes of grafted PEG molecules on the nanoparticles,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 nanoparticles on the membrane.Conclusions The surface grafting density of PEGylated nanoparicles has been found to play 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.