Molecular Dynamics Simulation of Induced Shear Stress on Cell Membrane

Targeted drug delivery has been a major advancement in modern medicine, with a specific focus on delivering therapeutic drugs directly to diseased tissues as a means of minimizing side effects. A basic concern especially at the cellular level is drug carrier interaction with biological membranes under mechanical forces. On the contrary to latter researches, it is well important to investigate drug delivery mechanism in atomic scale environment. A critical parameter in determining the success of drug delivery is the degree of drug carrier and biological membrane interaction under mechanical stresses. Therefore, in the current study, molecular dynamics (MD) simulations were carried out to examine the biomechanical response of membranes at the nanoscale level. In order to investigate the effect of blood flow over cell membrane and its permeability, the outer membrane of a cell was modeled using a POPC lipid bilayer and shear strain and stress were evaluated. The impact of variation in blood flow velocity—such as those induced by physiological changes like aortic stiffening, calcification, or pathological conditions—was evaluated on the induced shear stress. The given results implied that as velocity increased, the shear stress approached permissible limit for different blood vessel types. Notably, at a velocity of ۵ m/s, shear stress reached critical levels, nearing the structural threshold beyond which membrane rupture could occur. Such extreme conditions have direct implications for vascular biomechanics, as excessive shear stress may compromise membrane stability and disrupt essential cellular functions, particularly in circulatory environments exposed to fluctuating hemodynamic forces

کلیدواژه ها:

Molecular Dynamics (MD) ، Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) ، Shear stress ، Cell Membrane ، permeability