Blocking of Carbon Nanotube Based Nanoinjectors by Lipids: A Simulation Study

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

doi:10.1021/nl801217f

Cited by 139 publications

(134 citation statements)

References 43 publications

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“…In this structure, the DPPC forms a large oblate micelle, and the tube is oriented across this. The structure is analogous to that observed in MD simulations of SWNT penetration in a bilayer membrane, as recently reported by Wallace and Sansom [13]. In this paper, the authors used coarse-grained molecular dynamic to simulate the penetration of DPPC bilayers by SWNTs and found that the SWNTs can be used as delivery system.…”

Section: High Concentration Rangesupporting

confidence: 80%

“…Klein et al reported that a generic nanotube functionalized with hydrophilic termini is assisted in crossing the membrane core by transleaflet lipid flips [11,12]. Wallace and Sansom used coarse-grained molecular dynamics to simulate the penetration of dipalmitoyl phosphatidylcholine (DPPC) bilayers by SWNTs: the Nano Res (2009) 2: 945 954 degree of lipid lining of the inner surface was found to be strongly dependent upon the tube penetration velocity, with fewer lipids extracted from the bilayer at higher rates [13]. There are thus promising perspectives for the use of nanotubes and nanopores in molecular sequencing and selective molecular transport.…”

Section: Introductionmentioning

confidence: 99%

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Molecular dynamics study of dipalmitoylphosphatidylcholine lipid layer self-assembly onto a single-walled carbon nanotube

et al. 2009

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Single-walled carbon nanotubes (SWNTs) are possible nano-injectors and delivery vehicles of molecular probes and drugs into cells. In order to explore the interaction between lipid membranes and carbon nanotubes, we investigate the binding mechanism of dipalmitoylphosphatidylcholine (DPPC) with SWNTs by molecular dynamics. In low concentration range simulations, the DPPC molecules form a supramolecular two-layered cylindrical structure wrapped around the carbon nanotube surface. The hydrophobic part of DPPC is adsorbed on the surface of the nanotube, and the hydrophilic top is oriented towards the aqueous phase. For higher concentration ranges, the DPPC molecules are found to form a supramolecular multi-layered structure wrapped around the carbon nanotube surface. At the saturation point a membrane-like structure is self-assembled with a width of 41.4 Å, which is slightly larger than the width of a cell membrane. Our study sheds light on the existing confl icting simulation data on adsorption of single-chained phospholipids.

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Section: High Concentration Rangesupporting

confidence: 80%

Section: Introductionmentioning

confidence: 99%

Molecular dynamics study of dipalmitoylphosphatidylcholine lipid layer self-assembly onto a single-walled carbon nanotube

et al. 2009

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“…Computational studies have mainly focused on the self-assembly of SWNTs and surfactants (or lipids) [143,[150][151][152][153][154], and the interaction between SWNTs and lipid bilayers [155][156][157][158][159][160][161][162][163][164][165][166][167][168]. Simulations have shown that the self-assembly of SWNTs and their interactions with lipid bilayers can be modulated by the structure and concentration of surfactant, and the size and chirality of SWNT.…”

Section: Simulations Of Pegylated Carbon Nanotubesmentioning

confidence: 99%

Molecular Modeling of PEGylated Peptides, Dendrimers, and Single-Walled Carbon Nanotubes for Biomedical Applications

Lee

2014

Polymers

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Polyethylene glycol (PEG) has been conjugated to many drugs or drug carriers to increase their solubility and circulating lifetime, and reduce toxicity. This has motivated many experimental studies to understand the effect of PEGylation on delivery efficiency. To complement the experimental findings and uncover the mechanism that cannot be captured by experiments, all-atom and coarse-grained molecular dynamics (MD) simulations have been performed. This has become possible, due to recent advances in simulation methodologies and computational power. Simulations of PEGylated peptides show that PEG chains wrap antimicrobial peptides and weaken their binding interactions with lipid bilayers. PEGylation also influences the helical stability and tertiary structure of coiled-coil peptides. PEGylated dendrimers and single-walled carbon nanotubes (SWNTs) were simulated, showing that the PEG size and grafting density significantly modulate the conformation and structure of the PEGylated complex, the interparticle aggregation, and the interaction with lipid bilayers. In particular, simulations predicted the structural transition between the dense core and dense shell of PEGylated dendrimers, the phase behavior of self-assembled complexes of lipids, PEGylated lipids, and SWNTs, which all favorably compared with experiments. Overall, these new findings indicate that simulations can now predict the experimentally observed structure and dynamics, as well as provide atomic-scale insights into the interactions of PEGylated complexes with other molecules.

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“…This method is not only limited to the membrane proteins but it can be extended also to the imaging of intracellular compartments such as mitochondria. The success of intracellular imaging depends mostly on the nanowires functionalization with appropriate surface chemistries which will decrease the force required to introduce wires in the cell (Wallace & Sansom, 2008). …”

Section: Applications Of Optically Tweezed Nanowiresmentioning

confidence: 99%