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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) Shamloo, A ; 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... 

    Stability and size-dependency of temperature-related Cauchy-Born hypothesis

    , Article Computational Materials Science ; Volume 50, Issue 5 , March , 2011 , Pages 1731-1743 ; 09270256 (ISSN) Khoei, A. R ; Ghahremani, P ; Abdolhosseini Qomi, M. J ; Banihashemi, P ; Sharif University of Technology
    2011
    Abstract
    In continuum mechanics, the constitutive models are usually based on the Cauchy-Born (CB) hypothesis which seeks the intrinsic characteristics of the material via the atomistic information and it is valid in small deformation. The main purpose of this paper is to investigate the temperature effect on the stability and size-dependency of Cauchy-Born hypothesis. Three-dimensional temperature-related Cauchy-Born formulations are developed for crystalline structure and the stability and size-dependency of temperature-related Cauchy-Born hypothesis are investigated by means of direct comparison between atomistic and continuous mediums. In order to control the temperature effect, the Nose-Hoover...