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Computational Mechanics
Erschienen in: Computational Mechanics 3/2014

01.03.2014 | Original Paper

Multiscale modeling and uncertainty quantification in nanoparticle-mediated drug/gene delivery

verfasst von: Ying Li, Wylie Stroberg, Tae-Rin Lee, Han Sung Kim, Han Man, Dean Ho, Paolo Decuzzi, Wing Kam Liu

Erschienen in: Computational Mechanics | Ausgabe 3/2014

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Abstract

Nanoparticle (NP)-mediated drug/gene delivery involves phenomena at broad range spatial and temporal scales. The interplay between these phenomena makes the NP-mediated drug/gene delivery process very complex. In this paper, we have identified four key steps in the NP-mediated drug/gene delivery: (i) design and synthesis of delivery vehicle/platform; (ii) microcirculation of drug carriers (NPs) in the blood flow; (iii) adhesion of NPs to vessel wall during the microcirculation and (iv) endocytosis and exocytosis of NPs. To elucidate the underlying physical mechanisms behind these four key steps, we have developed a multiscale computational framework, by combining all-atomistic simulation, coarse-grained molecular dynamics and the immersed molecular electrokinetic finite element method (IMEFEM). The multiscale computational framework has been demonstrated to successfully capture the binding between nanodiamond, polyethylenimine and small inference RNA, margination of NP in the microcirculation, adhesion of NP to vessel wall under shear flow, as well as the receptor-mediated endocytosis of NPs. Moreover, the uncertainties in the microcirculation of NPs has also been quantified through IMEFEM with a Bayesian updating algorithm. The paper ends with a critical discussion of future opportunities and key challenges in the multiscale modeling of NP-mediated drug/gene delivery. The present multiscale modeling framework can help us to optimize and design more efficient drug carriers in the future.
Vorheriger Artikel 1-integrin and MT1-MMP promote tumor cell migration in 2D but not in 3D fibronectin microenvironments
Nächster Artikel A Bayesian hierarchical model for maximizing the vascular adhesion of nanoparticles

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Metadaten
Titel
Multiscale modeling and uncertainty quantification in nanoparticle-mediated drug/gene delivery
verfasst von
Ying Li
Wylie Stroberg
Tae-Rin Lee
Han Sung Kim
Han Man
Dean Ho
Paolo Decuzzi
Wing Kam Liu
Publikationsdatum
01.03.2014
Verlag
Springer Berlin Heidelberg
Erschienen in
Computational Mechanics / Ausgabe 3/2014
Print ISSN: 0178-7675
Elektronische ISSN: 1432-0924
DOI
https://doi.org/10.1007/s00466-013-0953-5

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