On the geometry and electronic structure of the As-DNA backbone

Arnošt Mládek; Jiří Šponer; Bobby G. Sumpter; Miguel Fuentes-Cabrera; Judit E. Šponer

doi:10.1021/jz200015n

On the geometry and electronic structure of the As-DNA backbone

Arnošt Mládek, Jiří Šponer, Bobby G. Sumpter, Miguel Fuentes-Cabrera, Judit E. Šponer

Center for Nanophase Matls Sciences

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

10 Scopus citations

Abstract

High-level quantum chemical calculations have been applied to investigate the geometry and electronic properties of the arsenate analogue of the DNA backbone. The optimized geometries as well as hyperconjugation effects along the C3′-O3′-X-O5′-C5′ linkage (X = P,As) exhibit a remarkable similarity for both arsenates and phosphates. This suggests that arsenates, if present, might serve as a potential substitute for phosphates in the DNA backbone.

Original language	English
Pages (from-to)	389-392
Number of pages	4
Journal	Journal of Physical Chemistry Letters
Volume	2
Issue number	5
DOIs	https://doi.org/10.1021/jz200015n
State	Published - Mar 3 2011

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abstract = "High-level quantum chemical calculations have been applied to investigate the geometry and electronic properties of the arsenate analogue of the DNA backbone. The optimized geometries as well as hyperconjugation effects along the C3′-O3′-X-O5′-C5′ linkage (X = P,As) exhibit a remarkable similarity for both arsenates and phosphates. This suggests that arsenates, if present, might serve as a potential substitute for phosphates in the DNA backbone.",

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AU - Fuentes-Cabrera, Miguel

AU - Šponer, Judit E.

PY - 2011/3/3

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AB - High-level quantum chemical calculations have been applied to investigate the geometry and electronic properties of the arsenate analogue of the DNA backbone. The optimized geometries as well as hyperconjugation effects along the C3′-O3′-X-O5′-C5′ linkage (X = P,As) exhibit a remarkable similarity for both arsenates and phosphates. This suggests that arsenates, if present, might serve as a potential substitute for phosphates in the DNA backbone.

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On the geometry and electronic structure of the As-DNA backbone

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