Modeling and simulation of crossing magnetic nanoparticles through blood brain barrier (BBB)

Crossing the Blood Brain Barrier (BBB), despite its tight junctions, is of the great importance in a plethora of medical applications. As a result, this work is dedicated to molecular dynamics (MD) simulation of crossing through the BBB particularly under the effect of magnetic force. For this purpose, two cases of a coated gold nanocparticle with insulin and uncoated gold nanoparticle have been considered; there, the dominant governing parameters in each case are changed to identify the optimized condition for crossing nanoparticles. These parameters are of biological (ligand-receptor binding affinity), biophysical (membrane surface receptor density ratio and non-specific interaction parameter) or geometrical (size of components) origin. The most important part of this study is MD simulation of nanoparticles under the effect of magnetic field and the result shows that for crossing through BBB what force profile must be provided by the magnetic field.