Molecular Dynamics Simulation of Induced Shear Stress on Cell Membrane

Drug delivery to specific organs in the body has been a critical and sensitive issue in recent decades. One of the effective methods for drug delivery is the use of targeted drug delivery mechanisms, which have gained significant attention. Among the methods employed in this approach are the use of nanoparticles which deliver the drug directly to the affected organs, thereby minimizing side effects and complications in other parts of the body. For the drug penetration in the tissue, the shear stress plays a crucial role. In this study, molecular dynamics (MD) tools were employed to simulate the outer membrane of a cell using phosphatidylcholine (POPC) lipid. The outer cell membrane was in contact with the blood molecules. The impact of flow velocity in aorta was analyzed on the induced shear stress. Additionally, the impact of physiological conditions leading to an increased blood flow velocity was evaluated on the shear stress and strain on the cell membrane. Eventually, the estimated shear stress values were compared with experimental measurements on the vessel wall to conclude consistency between the results.

کلیدواژه ها:

molecular dynamics (MD) ، Visual Molecular Dynamics (VMD) ، Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) ، Shear Stress (SS) ، Cell Membrane (CS)