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Nano Research 2009, 2(12): 945-954 https://doi.org/10.1007/s12274-009-9097-5
Research Article | Open Access | Issue | Published: 01 December 2009

Molecular Dynamics Study of Dipalmitoylphosphatidylcholine Lipid Layer Self-Assembly onto a Single-Walled Carbon Nanotube

Show Author's Information Hongming Wang,  Servaas Michielssens,  Samuel L. C. Moors,  Arnout Ceulemans( )
Laboratory of Quantum ChemistryDepartment of Chemistry and INPAC Institute for Nanoscale Physics and ChemistryKatholieke Universiteit Leuven, LeuvenBelgium
Keywords:
self-assembly, carbon nanotubes, molecular dynamics, Cell membrane, nano-injector
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Wang H, Michielssens S, Moors SLC, et al. Molecular Dynamics Study of Dipalmitoylphosphatidylcholine Lipid Layer Self-Assembly onto a Single-Walled Carbon Nanotube. Nano Research, 2009, 2(12): 945-954. https://doi.org/10.1007/s12274-009-9097-5
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Abstract Full text About this article

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 conflicting simulation data on adsorption of single-chained phospholipids.


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Molecular Dynamics Study of Dipalmitoylphosphatidylcholine Lipid Layer Self-Assembly onto a Single-Walled Carbon Nanotube

Show Author's information Hongming Wang, Servaas Michielssens, Samuel L. C. Moors, Arnout Ceulemans( )
Laboratory of Quantum ChemistryDepartment of Chemistry and INPAC Institute for Nanoscale Physics and ChemistryKatholieke Universiteit Leuven, LeuvenBelgium

Abstract

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 conflicting simulation data on adsorption of single-chained phospholipids.

Keywords: self-assembly, carbon nanotubes, molecular dynamics, Cell membrane, nano-injector

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Publication history
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Publication history

Received: 28 August 2009
Revised: 19 October 2009
Accepted: 19 October 2009
Published: 01 December 2009
Issue date: December 2009

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© Tsinghua University Press and Springer-Verlag 2009

Acknowledgements

Acknowledgements

We thank the Flemish government for financial support through the Concerted Action Scheme. H. W. is indebted to INPAC for a postdoctoral grant. S. M. is the recipient of a doctoral grant from the Flemish Science Foundation (FWO).

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