Modeling Nanoparticle Targeting to a Vascular Surface in Shear Flow Through Diffusive Particle Dynamics.

Nanoparticles are regarded as promising carriers for targeted drug delivery and imaging probes. A fundamental understanding of the dynamics of polymeric nanoparticle targeting to receptor-coated vascular surfaces is therefore of great importance to enhance the design of nanoparticles toward improving binding ability. Although the effects of particle size and shear flow on the binding of nanoparticles to a vessel wall have been studied at the particulate level, a computational model to investigate the details of the binding process at the molecular level has not been developed. In this research, dissipative particle dynamics simulations are used to study nanoparticles with diameters of several nanometers binding to receptors on vascular surfaces under shear flow. Interestingly, shear flow velocities ranging from 0 to 2000 s(-1) had no effect on the attachment process of nanoparticles very close to the capillary wall. Increased binding energy between the ligands and wall caused a corresponding linear increase in bonding ability. Our simulations also indicated that larger nanoparticles and those of rod shape with a higher aspect ratio have better binding ability than those of smaller size or rounder shape.