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Computing the blood brain barrier (BBB) diffusion coefficient: A molecular dynamics approach
, Article Journal of Magnetism and Magnetic Materials ; Volume 410 , 2016 , Pages 187-197 ; 03048853 (ISSN) ; Pedram, M. Z ; Heidari, H ; Alasty, A ; Sharif University of Technology
Elsevier
2016
Abstract
Various physical and biological aspects of the Blood Brain Barrier (BBB) structure still remain unfolded. Therefore, among the several mechanisms of drug delivery, only a few have succeeded in breaching this barrier, one of which is the use of Magnetic Nanoparticles (MNPs). However, a quantitative characterization of the BBB permeability is desirable to find an optimal magnetic force-field. In the present study, a molecular model of the BBB is introduced that precisely represents the interactions between MNPs and the membranes of Endothelial Cells (ECs) that form the BBB. Steered Molecular Dynamics (SMD) simulations of the BBB crossing phenomenon have been carried out. Mathematical modeling...