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

Albert Poater; Ana Gallegos Saliner; Ramon Carbó-Dorca; Jordi Poater; Miquel Solà; Luigi Cavallo; Andrew P. Worth

doi:10.1002/jcc.21041

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

Albert Poater^*, Ana Gallegos Saliner, Ramon Carbó-Dorca, Jordi Poater, Miquel Solà, Luigi Cavallo, Andrew P. Worth

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

73 Scopus citations

Abstract

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 of infinite-length, these CNNs might act as semiconductors, especially when the number of terminal units is increased. CNNs are also potentially able to stabilize ions around their structure. Therefore, due to the apolar characteristics of CNNs and their ability to carry ionic species, they would be suitable to act as drug carriers through nonpolar biologic media.

Original language	English (US)
Pages (from-to)	275-284
Number of pages	10
Journal	Journal of Computational Chemistry
Volume	30
Issue number	2
DOIs	https://doi.org/10.1002/jcc.21041
State	Published - Jan 30 2009
Externally published	Yes

Keywords

Carbon nanoneedle
Chemical hardness
Computational modeling
Electrophilicity
Nanomedicine
Structure-property relationships

ASJC Scopus subject areas

General Chemistry
Computational Mathematics

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10.1002/jcc.21041

Cite this

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title = "Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine",

abstract = "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 of infinite-length, these CNNs might act as semiconductors, especially when the number of terminal units is increased. CNNs are also potentially able to stabilize ions around their structure. Therefore, due to the apolar characteristics of CNNs and their ability to carry ionic species, they would be suitable to act as drug carriers through nonpolar biologic media.",

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AU - Carbó-Dorca, Ramon

AU - Poater, Jordi

AU - Solà, Miquel

AU - Cavallo, Luigi

AU - Worth, Andrew P.

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AB - 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 of infinite-length, these CNNs might act as semiconductors, especially when the number of terminal units is increased. CNNs are also potentially able to stabilize ions around their structure. Therefore, due to the apolar characteristics of CNNs and their ability to carry ionic species, they would be suitable to act as drug carriers through nonpolar biologic media.

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KW - Chemical hardness

KW - Computational modeling

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

Abstract

Keywords

ASJC Scopus subject areas

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