Molecular modeling of the relationship between nanoparticle shape anisotropy and endocytosis kinetics

Li, Ye; Yue, Tongtao; Yang, Kai; Zhang, Xuehua

doi:10.1016/j.biomaterials.2012.03.044

Cited by 153 publications

(147 citation statements)

References 50 publications

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“…Different aspects of receptor-mediated endocytosis have been intensively studied using both theory, 11,[19][20][21][22][23][24][25] and different types of simulations 10,[26][27][28][29][30][31][32][33][34][35][36][37] with coarse-grained models, often combining the two. 10,27 A pioneering work on this problem is that of Gao et al, 19 who proposed a theoretical model to address the size dependence of this process, drawing from previous work on the growth of membrane adhesion patches.…”

Section: Predicting and Controlling Nanoparticles Endocytosismentioning

confidence: 99%

“…49,50 The trends observed by Dasgupta et al 34 expand and confirm results from previous molecular dynamics (MD) and dissipative particle dynamics (DPD) simulations observed while studying the kinetics of nanoparticles adsorption. 10,29,33 In both MD and DPD simulations, the equation of motion for a system of interacting particles are solved, 51 which allows accounting for the discrete nature of the system. This allows overcoming some of the limitations of continuum approaches previously described, in particular, their validity when strong gradients (e.g., in surface curvature, or ligands concentration) are present.…”

Section: Predicting and Controlling Nanoparticles Endocytosismentioning

confidence: 99%

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Theory, simulations and the design of functionalized nanoparticles for biomedical applications: A Soft Matter Perspective

Angioletti‐Uberti

2017

npj Comput Mater

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Functionalised nanoparticles for biomedical applications represents an incredibly exciting and rapidly growing field of research. Considering the complexity of the nano-bio interface, an important question is to what extent can theory and simulations be used to study these systems in a realistic, meaningful way. In this review, we will argue for a positive answer to this question. Approaching the issue from a "Soft Matter" perspective, we will consider those properties of functionalised nanoparticles that can be captured within a classical description. We will thus not concentrate on optical and electronic properties, but rather on the way nanoparticles' interactions with the biological environment can be tuned by functionalising their surface and exploited in different contexts relevant to applications. In particular, we wish to provide a critical overview of theoretical and computational coarsegrained models, developed to describe these interactions and present to the readers some of the latest results in this fascinating area of research.

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Section: Predicting and Controlling Nanoparticles Endocytosismentioning

confidence: 99%

Section: Predicting and Controlling Nanoparticles Endocytosismentioning

confidence: 99%

Theory, simulations and the design of functionalized nanoparticles for biomedical applications: A Soft Matter Perspective

Angioletti‐Uberti

2017

npj Comput Mater

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“…The Nvaried DPD simu lation with an adjusted bead number can be applied to release the tension induced by the membrane deformation, as well as to preset membrane tension and simulate the effect on the cytoskeleton and actin. This method has been employed to investigate the membrane response to the adsorption of ligandcoated NMs [105] and the endocytosis kinetics of ligandcoated NMs with different shapes [106]. Similar to the CGMD method, the DPD method has a time (millisecond) and length (micrometer) scale that allows simulation of the whole direct penetration process, the endocyto sis process and other more complicated systems, such as NM-heterogeneous membrane interac tions [77].…”

Section: Mathematical and Numerical Modeling Approaches For Nm-biomembrmentioning

confidence: 99%

Advances in The Understanding of Nanomaterial–Biomembrane Interactions and Their Mathematical and Numerical Modeling

Lin

et al. 2013

Nanomedicine

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The widespread application of nanomaterials (NMs), which has accompanied advances in nanotechnology, has increased their chances of entering an organism, for example, via the respiratory system, skin absorption or intravenous injection. Although accumulating experimental evidence has indicated the important role of NM–biomembrane interaction in these processes, the underlying mechanisms remain unclear. Computational techniques, as an alternative to experimental efforts, are effective tools to simulate complicated biological behaviors. Computer simulations can investigate NM–biomembrane interactions at the nanoscale, providing fundamental insights into dynamic processes that are challenging to experimental observation. This paper reviews the current understanding of NM–biomembrane interactions, and existing mathematical and numerical modeling methods. We highlight the advantages and limitations of each method, and also discuss the future perspectives in this field. Better understanding of NM–biomembrane interactions can benefit various fields, including nanomedicine and diagnosis.

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“…[38][39][40][41] This could explain the increased uptake of GNR-7.2 due to its rounded cross-section that aids membrane wrapping compared to the squarer GNR-4.8 sample. However, from TEM imaging it is evident that the concept of single non-interacting NP translocation does not occur in this study ( Fig.…”

Section: Comparison With Modelsmentioning

confidence: 99%

Decoupling the shape parameter to assess gold nanorod uptake by mammalian cells

et al. 2016

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The impact of nanoparticles (NPs) upon biological systems can be fundamentally associated with their physicochemical parameters. A further often-stated tenet is the importance of NP shape on rates of endocytosis. However, given the convoluted parameters concerning the NP-cell interaction, it is experimentally challenging to attribute any findings to shape alone. Herein we demonstrate that shape, below a certain limit, which is specific to nanomedicine, is not important for the endocytosis of spherocylinders by either epithelial or macrophage cells in vitro. Through a systematic approach, we reshaped a single batch of gold nanorods into different aspect ratios resulting in near-spheres and studied their cytotoxicity, ( pro-)inflammatory status, and endocytosis/exocytosis. It was found that on a length scale of ∼10-90 nm and at aspect ratios less than 5, NP shape has little impact upon their entry into either macrophages or epithelial cells. Conversely, nanorods with an aspect ratio above 5 were preferentially endocytosed by epithelial cells, whereas there was a lack of shape dependent uptake following exposure to macrophages in vitro. These findings have implications both in the understanding of nanoparticle reshaping mechanisms, as well as in the future rational design of nanomaterials for biomedical applications.

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Molecular modeling of the relationship between nanoparticle shape anisotropy and endocytosis kinetics

Cited by 153 publications

References 50 publications

Theory, simulations and the design of functionalized nanoparticles for biomedical applications: A Soft Matter Perspective

Theory, simulations and the design of functionalized nanoparticles for biomedical applications: A Soft Matter Perspective

Advances in The Understanding of Nanomaterial–Biomembrane Interactions and Their Mathematical and Numerical Modeling

Decoupling the shape parameter to assess gold nanorod uptake by mammalian cells

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