Steered Molecular Dynamic Simulation Approaches for computing the Blood Brain Barrier (BBB) Diffusion Coefficient

Abstract

In the recent years a great attention of research deals with different physical and biological aspects of the BBB structure, a robust shield that separates the blood and brain, a recent research held by the authors of this paper has focused on figuring out computing the diffusion coefficient of endothelial cell membrane. In this study, the major efforts have been concentrated on calculating a standardized measure for the amount of permeability and diffusion of this barrier. As a result, this work is dedicated to molecular dynamics (MD) simulation of calculating the interaction force between nano-particle and BBB membrane. data is recorded by using steered molecular dynamics simulation and crossing nano-particles with constant velocity for many times on both sides of the membrane. This data help to find diffusion coefficient in order it can convert the discrete medium simulation into continuum medium.

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