Coarse grained molecular dynamics and theoretical studies of carbon nanotubes entering cell membrane

Shi, Xinghua; Kong, Yong; Gao, Huajian

doi:10.1007/s10409-007-0131-0

Cited by 88 publications

(67 citation statements)

References 33 publications

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“…They also demonstrated that the initial orientation of the NP toward the lipid bilayer strongly relates to the capability of the NP direct permeation across the lipid bilayer. Shi et al (2008) investigated permeation behavior of carbon nanotubes (CNTs) with different tube diameters. Their simulation result showed the tube diameter can be a determinant of the permeation mode of the CNTs: a CNT with smaller tube diameter (single-walled CNT) can directly permeate the bilayer via a piercing mode, while a CNT with larger tube diameter (multi-walled CNT) is likely to translocate the lipid bilayer via a wrapping mode.…”

Section: Biased MD Simulation Studiesmentioning

confidence: 99%

Direct Permeation of Nanoparticles across Cell Membrane: A Review

Nakamura¹,

Watano²

2018

KONA

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Nanoparticles have attracted much attention as a key material for new biomedical and pharmaceutical applications. For success in these applications, the nanoparticles are required to translocate across the cell membrane and to reach to inside of the cell. Among several translocation pathways of nanoparticles, the direct permeation pathway has a great advantage due to its high delivery efficacy. However, despite many research efforts, key properties and factors for driving the direct permeation of nanoparticle and its underlying mechanisms are far from being understood. In this article, experimental and computational studies regarding the direct permeation of nanoparticles across a cell membrane will be reviewed. Firstly, experimental studies on the nanoparticle-cell interactions, where spontaneous direct permeation of nanoparticles was observed, are reviewed. From the experimental studies, potential key physico-chemical properties of nanoparticles for their direct permeation are discussed. Secondly, physical methods such as electroporation and sonoporation for delivering nanoparticles into cells are reviewed. Current status of technologies for facilitating the direct permeation of nanoparticle is presented. Finally, we review molecular dynamics simulation studies and present the latest findings on the underlying molecular mechanisms of the direct permeation of nanoparticle.

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Section: Biased MD Simulation Studiesmentioning

confidence: 99%

Direct Permeation of Nanoparticles across Cell Membrane: A Review

Nakamura¹,

Watano²

2018

KONA

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“…Previous studies of carbon nanotubes entering the cell membrane have suggested that there exists a critical structural dimension on the order of the bilayer thickness (around 4 nm), below which direct penetration into the bilayer becomes possible and above which receptor-mediated endocytosis is needed for the uptake (27)(28)(29). Graphene is atomically thin in one dimension, but typically large in two other dimensions, and our preliminary modeling work showed large energy barriers for membrane penetration even when monolayer sheets encounter the lipid bilayer edge-first.…”

mentioning

confidence: 99%

Graphene microsheets enter cells through spontaneous membrane penetration at edge asperities and corner sites

Yuan

Bussche

et al. 2013

Proc. Natl. Acad. Sci. U.S.A.

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672

638

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Understanding and controlling the interaction of graphene-based materials with cell membranes is key to the development of graphene-enabled biomedical technologies and to the management of graphene health and safety issues. Very little is known about the fundamental behavior of cell membranes exposed to ultrathin 2D synthetic materials. Here we investigate the interactions of graphene and few-layer graphene (FLG) microsheets with three cell types and with model lipid bilayers by combining coarse-grained molecular dynamics (MD), all-atom MD, analytical modeling, confocal fluorescence imaging, and electron microscopic imaging. The imaging experiments show edge-first uptake and complete internalization for a range of FLG samples of 0.5-to 10-μm lateral dimension. In contrast, the simulations show large energy barriers relative to k B T for membrane penetration by model graphene or FLG microsheets of similar size. More detailed simulations resolve this paradox by showing that entry is initiated at corners or asperities that are abundant along the irregular edges of fabricated graphene materials. Local piercing by these sharp protrusions initiates membrane propagation along the extended graphene edge and thus avoids the high energy barrier calculated in simple idealized MD simulations. We propose that this mechanism allows cellular uptake of even large multilayer sheets of micrometer-scale lateral dimension, which is consistent with our multimodal bioimaging results for primary human keratinocytes, human lung epithelial cells, and murine macrophages. molecular dynamics simulation | graphene-cell interaction | lipid membrane | edge cutting | corner penetration

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“…A recent advance in nanoscale technology is the synthesizing of nanotubes with chemical modified surface [4], which allows one to construct functionalized nanotubes that mimic the behavior of biological ion channels and are stable when inserted in a lipid bilayer [5,6], and also exhibit a high-energy barrier [7]. An excellent review of recent theoretical advances in synthetic nanotubes which mimic the behavior of biological ion channels is given by Hilder et al [8].…”

Section: Introductionmentioning

confidence: 99%

Ion fluxes through nanopores and transmembrane channels

et al. 2012

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We introduce an implicit solvent Molecular Dynamics approach for calculating ionic fluxes through narrow nanopores and transmembrane channels. The method relies on a dual-control-volume grand-canonical molecular dynamics (DCV-GCMD) simulation and the analytical solution for the electrostatic potential inside a cylindrical nanopore recently obtained by Levin [Europhys. Lett. 76, 163 (2006)]. The theory is used to calculate the ionic fluxes through an artificial transmembrane channel which mimics the antibacterial gramicidin A channel. Both current-voltage and current-concentration relations are calculated under various experimental conditions. We show that our results are comparable to the characteristics associated to the gramicidin A pore, especially the existence of two binding sites inside the pore and the observed saturation in the current-concentration profiles.

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Coarse grained molecular dynamics and theoretical studies of carbon nanotubes entering cell membrane

Cited by 88 publications

References 33 publications

Direct Permeation of Nanoparticles across Cell Membrane: A Review

Direct Permeation of Nanoparticles across Cell Membrane: A Review

Graphene microsheets enter cells through spontaneous membrane penetration at edge asperities and corner sites

Ion fluxes through nanopores and transmembrane channels

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