Numerical Simulations of shear-induced effects on cellular uptake of nanoparticles

Understanding the interactions between nanoparticles and cellular membranes under flow conditions can be pivotal for advancements in nanoparticle-mediated drug delivery. In this work we aim to elucidate how the mechanical and adhesive properties of nanoparticles influence cellular behavior in microscale flows, impacting their stability and deformation. To achieve this, we employ Coarse-Grained Molecular Dynamics (GC-MD) simulations to capture the underlying multiscale structure-property relationships in a nanoparticle-cell membrane system. With these simulations, we can study the drug carrier stability under dynamic conditions and generate a correlation between the various tunable parameters of a nanoparticle and the capillary number of the cell membrane. Specifically, we model the shear modulus of cell membranes as an additional energy contribution and develop phase diagrams that map stable adhesion conditions as a function of the nanoparticle properties (e.g. particle size and shape) characteristic shear rates, and the total capillary number. This allows us to predict particle-mediated cell membrane deformation under varying flow conditions according to hydrodynamic mechanisms.