Computer simulation of cell entry of graphene nanosheet

Guo, Ruohai; Mao, Jian; Yan, Li‐Tang

doi:10.1016/j.biomaterials.2013.02.047

Cited by 94 publications

(83 citation statements)

References 32 publications

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“…8c). 250, 251, 283, 284 Further investigations with molecular dynamics simulations showed that graphene nanoflakes with 5% of their edge carbon atoms functionalized with hydrophilic oxygen-containing groups stay parallel between the two lipid leaflets (monolayers), while those with 10% oxidized edge atoms adopt a near-perpendicular transmembrane configuration. 251 Similar configurations have also been observed for few-layer-graphene and graphene oxide nanostructures.…”

Section: Fundamental Modes Of Biological Interactionmentioning

confidence: 99%

Biological and environmental interactions of emerging two-dimensional nanomaterials

Wang¹,

Zhu²,

Qiu³

et al. 2016

Chem. Soc. Rev.

240

210

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Two-dimensional materials have become a major focus in materials chemistry research worldwide with substantial efforts centered on synthesis, property characterization, and technological application. These high-aspect ratio sheet-like solids come in a wide array of chemical compositions, crystal phases, and physical forms, and are anticipated to enable a host of future technologies in areas that include electronics, sensors, coatings, barriers, energy storage and conversion, and biomedicine. A parallel effort has begun to understand the biological and environmental interactions of synthetic nanosheets, both to enable the biomedical developments and to ensure human health and safety for all application fields. This review covers the most recent literature on the biological responses to 2D materials and also draws from older literature on natural lamellar minerals to provide additional insight into the essential chemical behaviors. The article proposes a framework for more systematic investigation of biological behavior in the future, rooted in fundamental materials chemistry and physics. That framework considers three fundamental interaction modes: (i) chemical interactions and phase transformations, (ii) electronic and surface redox interactions, and (iii) physical and mechanical interactions that are unique to near-atomically-thin, high-aspect-ratio solids. Two-dimensional materials are shown to exhibit a wide range of behaviors, which reflect the diversity in their chemical compositions, and many are expected to undergo reactive dissolution processes that will be key to understanding their behaviors and interpreting biological response data. The review concludes with a series of recommendations for high-priority research subtopics at the “bio-nanosheet” interface that we hope will enable safe and successful development of technologies related to two-dimensional nanomaterials.

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Section: Fundamental Modes Of Biological Interactionmentioning

confidence: 99%

Biological and environmental interactions of emerging two-dimensional nanomaterials

Wang¹,

Zhu²,

Qiu³

et al. 2016

Chem. Soc. Rev.

240

210

View full text Add to dashboard Cite

show abstract

“…Graphene-based sheets of small lateral dimension (<100 nm) are being developed for drug delivery and diagnostic applications. These "nanosheets" have been observed to enter cells (6, 13-15, 17, 18) and their membrane translocation has been studied experimentally (22) and through simulation (23,24). Titov and coworkers conducted coarsegrained molecular dynamics simulations to study the interaction of small graphene and few-layer graphene (FLG) nanosheets with a lipid bilayer and reported stable graphene-lipid hybrid structures (23).…”

mentioning

confidence: 99%

“…Titov and coworkers conducted coarsegrained molecular dynamics simulations to study the interaction of small graphene and few-layer graphene (FLG) nanosheets with a lipid bilayer and reported stable graphene-lipid hybrid structures (23). Guo et al studied the translocation of small graphene nanosheets across lipid bilayers and their effects on membrane deformation (24). Much less is known about the fundamental cellular interactions of graphene materials with micrometer-scale lateral dimension (graphene microsheets) that are a main thrust in current graphene materials development.…”

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.

680

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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“…Its adverse effects on tissues, cells and various biomolecules have been heavily investigated with various experimental techniques26. Meanwhile, recent theoretical studies have also revealed graphene’s (including graphene oxide) influence on the integrity of cell membranes27282930, as well as protein structures2325. Based on these findings from both experiment and theory on the fundamental mechanisms, various strategies have been developed to enhance graphene’s biocompatibility, such as functionalization with organic molecules, lipids, polymers, peptides and proteins313233343536.…”

mentioning

confidence: 99%

Robust Denaturation of Villin Headpiece by MoS2 Nanosheet: Potential Molecular Origin of the Nanotoxicity

Yang

Kang

et al. 2016

Sci Rep

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MoS2 nanosheet, a new two-dimensional transition metal dichalcogenides nanomaterial, has attracted significant attentions lately due to many potential promising biomedical applications. Meanwhile, there is also a growing concern on its biocompatibility, with little known on its interactions with various biomolecules such as proteins. In this study, we use all-atom molecular dynamics simulations to investigate the interaction of a MoS2 nanosheet with Villin Headpiece (HP35), a model protein widely used in protein folding studies. We find that MoS2 exhibits robust denaturing capability to HP35, with its secondary structures severely destroyed within hundreds of nanosecond simulations. Both aromatic and basic residues are critical for the protein anchoring onto MoS2 surface, which then triggers the successive protein unfolding process. The main driving force behind the adsorption process is the dispersion interaction between protein and MoS2 monolayer. Moreover, water molecules at the interface between some key hydrophobic residues (e.g. Trp-64) and MoS2 surface also help to accelerate the process driven by nanoscale drying, which provides a strong hydrophobic force. These findings might have shed new light on the potential nanotoxicity of MoS2 to proteins with atomic details, which should be helpful in guiding future biomedical applications of MoS2 with its nanotoxicity mitigated.

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Computer simulation of cell entry of graphene nanosheet

Cited by 94 publications

References 32 publications

Biological and environmental interactions of emerging two-dimensional nanomaterials

Biological and environmental interactions of emerging two-dimensional nanomaterials

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

Robust Denaturation of Villin Headpiece by MoS2 Nanosheet: Potential Molecular Origin of the Nanotoxicity

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