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Molecular dynamics simulation of the dissociation mechanism of P-selectin from PSGL-1
, Article Journal of Theoretical and Computational Chemistry ; Volume 16, Issue 4 , 2017 ; 02196336 (ISSN) ; Niroomand Oscuii, H ; Nikbin, E ; Shamloo, A ; Sharif University of Technology
World Scientific Publishing Co. Pte Ltd
2017
Abstract
Interactions between P-selectin, expressed on activated endothelium, and its counterpart P-selectin glycoprotein ligand-1 (PSGL-1), expressed on leukocytes, play a pivotal role in adhesive events that recruit circulating leukocytes toward inflamed or injured tissues. Atomistic understanding of the association and dissociation of these bonds under blood flow is necessary to define the underlying mechanism. In this study, steered molecular dynamics (SMD) simulations were applied to investigate the conformational changes of P-LE/SGP-3 construct (an effective binding unit of the P-selectin/PSGL-1 complex) under stretching with constant velocity. In the present simulations, a self-built force...
Steered molecular dynamic simulation approaches for computing the blood brain barrier (BBB) diffusion coefficient
, Article IFMBE Proceedings ; Volume 51 , 2015 , Pages 1699-1703 ; 16800737 (ISSN) ; 9783319193878 (ISBN) ; Shamloo, A ; Alasti, A ; Zadeh, E. G ; Jaffray D. A ; Sharif University of Technology
Springer Verlag
2015
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...
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...
Optimal magnetic field for crossing super-para-magnetic nanoparticles through the Brain Blood Barrier: A computational approach
, Article Biosensors ; Volume 6, Issue 2 , 2016 ; 20796374 (ISSN) ; Shamloo, A ; Alasty, A ; Ghafar Zadeh, E ; Sharif University of Technology
MDPI AG
2016
Abstract
This paper scrutinizes the magnetic field effect to deliver the superparamagnetic nanoparticles (SPMNs) through the Blood Brain Barrier (BBB). Herein we study the interaction between the nanoparticle (NP) and BBB membrane using Molecular Dynamic (MD) techniques. The MD model is used to enhance our understanding of the dynamic behavior of SPMNs crossing the endothelial cells in the presence of a gradient magnetic field. Actuation of NPs under weak magnetic field offers the great advantage of a non-invasive drug delivery without the risk of causing injury to the brain. Furthermore, a weak magnetic portable stimulator can be developed using low complexity prototyping techniques. Based on MD...