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

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

Research output: Contribution to journalArticlepeer-review

51 Scopus citations


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 NPmediated 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 NPmediated drug/gene delivery. The present multiscale modeling framework can help us to optimize and design more efficient drug carriers in the future.

Original languageEnglish (US)
Pages (from-to)511-537
Number of pages27
JournalComputational Mechanics
Issue number3
StatePublished - Mar 2014


  • Coarsegrained molecular dynamics
  • Drug delivery
  • Fluid-structure interaction
  • Immersed molecular electrokinetic finite element
  • Molecular mean-field theory
  • Multiscale modeling

ASJC Scopus subject areas

  • Computational Theory and Mathematics
  • Mechanical Engineering
  • Ocean Engineering
  • Applied Mathematics
  • Computational Mathematics


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