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… 
Noninvasive cellular internalization of silver molecules by chitosan nanoneedles: a novel nanocarrier
The molecular surface analysis of the modeled CNNs along with molecular dynamic simulations studies toward revealing the noninvasive cellular internalization potential of these CNNs and a case study has been carried to study the ability of CNNs to translocate silver nanoparticles across membrane.
A prospective overview of the essential requirements in molecular modeling for nanomedicine design.
This review provides an assimilative and concise incursion into the current and future strategies of molecular-modeling applications in nanomedicine design and aims to describe the utilization of molecular models and theoretical-chemistry computographic techniques for expansive nanomedice design and development.
Computational methods to predict the reactivity of nanoparticles through structure–property relationships
The in silico modelling of nanoparticles can assist in targeting and filling gaps in knowledge on the effects of these particular particles, and can be highly valuable in screening candidate particles for potential biomedical use in diagnostics, imaging and drug delivery.
Nanoparticles reshape the biomedical industry
In neurology, high-resolution imaging techniques, nanoengineered materials capable of interaction with the nervous systems, and nanopharmaceuticals with minimal toxicity and improved bioavailability may be of great theranostic significance, which may provide remarkable breakthroughs in the pharmaceutical industry and health-care system.
Ignoring the modeling approaches: Towards the shadowy paths in nanomedicine
Bio-functionalized nanoneedles for the direct and site-selective delivery of probes into living cells
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.
This review presents and discusses a number of recent inspiring applications of QSAR modeling and descriptors for nanomaterials with a focus on approaches that attempt to describe the interactions that take place at the nano/bio-interface.
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.


Cellular uptake of functionalized carbon nanotubes is independent of functional group and cell type.
Various types of functionalized carbon nanotubes (f-CNTs) exhibit a capacity to be taken up by a wide range of cells and can intracellularly traffic through different cellular barriers.
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
Signs are found that if the CNN (3, 0) structures are very long (in the limit of infinite-length), then they are likely to have semiconducting properties and could possibly be used as actual semiconductors.
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
Nano-oncology: drug delivery, imaging, and sensing
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.