Computational design of in vivo biomarkers

Fluorescent semiconductor nanocrystals (or quantum dots) are very promising agents for bioimaging applications because their optical properties are superior compared to those of conventional organic dyes. However, not all the properties of these quantum dots suit the stringent criteria of in vivo ap...

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Bibliographic Details
Published in:Journal of physics. Condensed matter 2014-04, Vol.26 (14), p.143202-143202
Main Authors: Somogyi, Bálint, Gali, Adam
Format: Article
Language:English
Subjects:
Biocompatibility
Biomarkers - analysis
Biomedical materials
Carbon Compounds, Inorganic - chemistry
density functional theory
Humans
In vivo testing
In vivo tests
Molecular Imaging - methods
nanocrystal
Nanocrystals
Nanoparticles - chemistry
Optical properties
point defects
Quantum Dots
Semiconductors
Surgical implants
time-dependent density functional theory
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Summary:Fluorescent semiconductor nanocrystals (or quantum dots) are very promising agents for bioimaging applications because their optical properties are superior compared to those of conventional organic dyes. However, not all the properties of these quantum dots suit the stringent criteria of in vivo applications, i.e. their employment in living organisms that might be of importance in therapy and medicine. In our review, we first summarize the properties of an 'ideal' biomarker needed for in vivo applications. Despite recent efforts, no such hand-made fluorescent quantum dot exists that may be considered as 'ideal' in this respect. We propose that ab initio atomistic simulations with predictive power can be used to design 'ideal' in vivo fluorescent semiconductor nanoparticles. We briefly review such ab initio methods that can be applied to calculate the electronic and optical properties of very small nanocrystals, with extra emphasis on density functional theory (DFT) and time-dependent DFT which are the most suitable approaches for the description of these systems. Finally, we present our recent results on this topic where we investigated the applicability of nanodiamonds and silicon carbide nanocrystals for in vivo bioimaging.
ISSN:0953-8984
1361-648X
DOI:10.1088/0953-8984/26/14/143202