Modeling the structure‐property relationships of nanoneedles: A journey toward nanomedicine

  title={Modeling the structure‐property relationships of nanoneedles: A journey toward nanomedicine},
  author={Albert Poater and Ana Gallegos Saliner and Ramon Carb{\'o}-Dorca and Jordi Poater and Miquel Sol{\`a} and Luigi Cavallo and Andrew Paul Worth},
  journal={Journal of Computational Chemistry},
Innovative biomedical techniques operational at the nanoscale level are being developed in therapeutics, including advanced drug delivery systems and targeted nanotherapy. Ultrathin needles provide a low invasive and highly selective means for molecular delivery and cell manipulation. This article studies the geometry and the stability of a family of packed carbon nanoneedles (CNNs) formed by units of 4, 6, and 8 carbons, by using quantum chemistry computational modeling methods. At the limit… 
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The technical aspect of this relatively new intracellular delivery method and the related demonstrations and studies are reviewed, and perspectives on the potential wide applications of this new nanotechnology-based tool in the biological field are provided, especially on its use for high resolution studies of biological processes in living cells.
QSAR modeling of nanomaterials.
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Challenges in modelling nanoparticles for drug delivery.
  • A. Barnard
  • Biology
    Journal of physics. Condensed matter : an Institute of Physics journal
  • 2016
Some simple methods and techniques that can be applied to nanoparticles for drug delivery applications, and some results using nanodiamond-based drug delivery platforms as an exemplar are demonstrated.


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Encapsulation of drug nanoparticles in self-assembled macromolecular nanoshells.
The polymeric nanoshell on the surface of the drug nanoparticle provides a template upon which surface modifications can be made to create a stealth or targeted drug delivery system.
The Electronic Structures and Properties of Open-Ended and Capped Carbon Nanoneedles
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Polymeric worm micelles as nano-carriers for drug delivery.
W worm micelles as blends of degradable polylactic acid and inert block copolymer amphiphiles were prepared for controlled release and initial study of carrier transport through nano-porous media, suggesting a new class of hydrophobic drug nano-carriers that are capable of tissue permeation as well as controlled release.
Functionalized carbon nanotubes in drug design and discovery.
CNTs open innumerable possibilities for future drug discovery based on intracellular targets that have been hard to reach until today, and adequately functionalized CNTs as those shown in this Account can be rapidly eliminated from the body following systemic administration offering further encouragement for their development.
Stability and Electronic Properties of Nitrogen Nanoneedles and Nanotubes
The electronic structures and stability of nitrogen nanostructures, nanotubes, and fiberlike nanoneedles of various diameters, formed by units N2m (m = 2-6), were studied by quantum chemistry
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Most of the current nanoparticle toolset for therapeutic release by liposomes, dendrimers, smart polymers, and virus-based systems are outlined and advantages of nanoparticle-based imaging and targeting by use of nanoshells and quantum dots are explored.