A Computational Mesoscale Study of the Adhesion of Nanocarriers to Endothelial Cells

Herein, we present a computational analysis of nanocarrier adhesion to and absorption by endothelial cells through Dissipative Particle Dynamics simulations. Two sizes of spherical nanocarrier each in bare and ligand functionalized format are examined in terms of most of the system parameters that influence the binding process. A binding analysis is performed upon immersion of the individual nanocarrier in the system with a substrate, glycocalyx layer, receptors and water. The effect of ligand composition and nanocarrier size provides additional understanding of the binding kinetics. Furthermore, the effect of glycocalyx resistance and receptor rigidity on binding efficiency are characterized in detail.