Carbon nanotube self-assembly with lipids and detergent: a molecular dynamics study

Wallace, E. Jayne; Sansom, Mark S. P.

doi:10.1088/0957-4484/20/4/045101

Cited by 110 publications

(109 citation statements)

References 36 publications

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“…The more random adsorption in Ref. 32 is likely due to the CG procedure smoothening the atomistic details which decreases the effect of tail alignment along the CNT symmetry axes. Furthermore, the simulation results for DPPC are very similar to those reported by Suttipong et al for adsorption of branched SDBS on CNTs.…”

Section: Discussionmentioning

confidence: 99%

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Controlling Carbon-Nanotube—Phospholipid Solubility by Curvature-Dependent Self-Assembly

2015

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Control of aqueous dispersion is central in the processing and usage of nanoscale hydrophobic objects. However, selecting dispersive agents based on the size and form of the hydrophobic object and the role of coating morphology in dispersion efficiency remain important open questions. Here, the effect of the substrate and the dispersing molecule curvature, as well as, the influence of dispersant concentration on the adsorption morphology are examined by molecular simulations of graphene and carbon nanotube (CNT) substrates with phospholipids of varying curvature as the dispersing agents. Lipid spontaneous curvature is increased from close to zero (effectively cylindrical lipid) to highly positive (effectively conical lipid) by studying double tailed dipalmitoylphosphadidylcholine (DPPC) and single tailed lysophosphadidylcholine (LPC) which differ in the number of acyl chains but have identical head group.We find that lipids are good dispersion agents for both planar and curved nanoparticles and induce a dispersive barrier non-size selectively. Differences in dispersion efficiency arise from lipid head group density and their extension from the hydrophobic substrate in the adsorption morphology. We map the packing morphology contributing factors and report that the aggregate morphologies depend on the competition of interactions rising from 1) hydrophobicity driven maximization of lipid-substrate contacts and lipid self-adhesion, 2) tail bending energy cost, 3) preferential alignment along the graphitic substrate principal axes, and 4) lipid head group preferential packing.Curved substrates adjust the morphology by changing the balance between the interaction strengths. Jointly, the findings show substrate curvature and dimensions are a way to tune lipid adsorption to desired, self-assembling patterns. Besides engineering dispersion efficiency, the findings could bear significance in designing materials with defined molecular scale, molecular coatings for orientation specific CNT assembly or lipid-based molecular masks and patterning on graphene.2

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Section: Discussionmentioning

confidence: 99%

“…[33][34][35] The main focus in the prior simulational studies has been on characterizing the adsorbed structures and dynamics based on surfactant type with Refs. 29,32 presenting compherensive studies on LPC and DPPC and Ref. 36 studying adsorption as a function of induced membrane curvature.…”

Section: Introductionmentioning

confidence: 99%

Controlling Carbon-Nanotube—Phospholipid Solubility by Curvature-Dependent Self-Assembly

2015

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“…Numerous studies of the interaction of fullerenes, carbon nanotubes, and dendrimers with lipid bilayers have been published in the last few years [56][57][58][59][60] . In addition, the state-of-the-art in terms of size and complexity of atomistic and coarse-grain membrane models is also rapidly increasing.…”

Section: Opportunity For Use In Molecular Simulationmentioning

confidence: 99%

Encapsulated membrane proteins: A simplified system for molecular simulation

Lee¹,

Khalid²,

Pollock³

et al. 2016

Biochimica et Biophysica Acta (BBA) - Biomembranes

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A C C E P T E D M A N U S C R I P T ACCEPTED MANUSCRIPT 2Over the past 50 years there has been considerable progress in our understanding of biomolecular interactions at an atomic level. This in turn has allowed molecular simulation methods employing full atomistic modeling at ever larger scales to develop. However, some challenging areas still remain where there is either a lack of atomic resolution structures or where the simulation system is inherentlycomplex.An area where both challenges are present is that of membranes containing membrane proteins. In this review we analyse a new practical approach to membrane protein study that offers a potential new route to high resolution structures and the possibility to simplify simulations.These new approaches collectively recognise that preservation of the interaction between the membrane protein and the lipid bilayer is often essential to maintain structure and function. The new methods preserve these interactions by producing nano-scale disc shaped particles that include bilayer and the chosen protein. Currently two approaches lead in this area: the MSP system that relies on peptides to stabilise the discs, and SMALPs where an amphipathic styrene maleic acid copolymer is used. Both methods greatly enable protein production and hence have the potential to accelerate atomic resolution structure determination as well as providing a simplified format for simulations of membrane protein dynamics.

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“…An efficient way to tackle these issues is the surface functionalization using non-toxic and biocompatible molecules such as lipids. In presence of water, lipids interact with CNTs in a manner that hydrophobic surface of CNTs is shielded from polar aqueous medium whereas the lipid hydrophilic head groups aid their solubility or dispersion in water 60,61 . Lipids are integral constituents of cellular organelles as well as some food materials, therefore their decoration should ideally decrease the in vivo toxicity of CNTs.…”

Section: Introductionmentioning

confidence: 99%

Facile Preparation of Internally Self-assembled Lipid Particles Stabilized by Carbon Nanotubes

Patil-Sen

Sadeghpour

Rappolt

et al. 2016

JoVE

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We present a facile method to prepare nanostructured lipid particles stabilized by carbon nanotubes (CNTs). Single-walled (pristine) and multiwalled (functionalized) CNTs are used as stabilizers to produce Pickering type oil-in-water (O/W) emulsions. Lipids namely, Dimodan U and Phytantriol are used as emulsifiers, which in excess water self-assemble into the bicontinuous cubic Pn3m phase. This highly viscous phase is fragmented into smaller particles using a probe ultrasonicator in presence of conventional surfactant stabilizers or CNTs as done here. Initially, the CNTs (powder form) are dispersed in water followed by further ultrasonication with the molten lipid to form the final emulsion. During this process the CNTs get coated with lipid molecules, which in turn are presumed to surround the lipid droplets to form a particulate emulsion that is stable for months. The average size of CNT-stabilized nanostructured lipid particles is in the submicron range, which compares well with the particles stabilized using conventional surfactants. Small angle X-ray scattering data confirms the retention of the original Pn3m cubic phase in the CNT-stabilized lipid dispersions as compared to the pure lipid phase (bulk state). Blue shift and lowering of the intensities in characteristic G and G' bands of CNTs observed in Raman spectroscopy characterize the interaction between CNT surface and lipid molecules. These results suggest that the interactions between the CNTs and lipids are responsible for their mutual stabilization in aqueous solutions. As the concentrations of CNTs employed for stabilization are very low and lipid molecules are able to functionalize the CNTs, the toxicity of CNTs is expected to be insignificant while their biocompatibility is greatly enhanced. Hence the present approach finds a great potential in various biomedical applications, for instance, for developing hybrid nanocarrier systems for the delivery of multiple functional molecules as in combination therapy or polytherapy. Video LinkThe video component of this article can be found at

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Carbon nanotube self-assembly with lipids and detergent: a molecular dynamics study

Cited by 110 publications

References 36 publications

Controlling Carbon-Nanotube—Phospholipid Solubility by Curvature-Dependent Self-Assembly

Controlling Carbon-Nanotube—Phospholipid Solubility by Curvature-Dependent Self-Assembly

Encapsulated membrane proteins: A simplified system for molecular simulation

Facile Preparation of Internally Self-assembled Lipid Particles Stabilized by Carbon Nanotubes

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