Book of Abstracts: Albany 2011

category image Albany 2011
Conversation 17
June 14-18 2011
©Adenine Press (2010)

On the Geometry, Electronic Structure and Hydrolytic Stability of the As-DNA backbone

High level quantum chemical calculations have been applied to investigate the geometry and electronic properties of the arsenate analogue of the DNA backbone (1). 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.

On the other hand, our calculations predict that neither steric hindrance nor less polar solvent medium is able to reduce the otherwise high hydrolysis rate of arsenate-esters (2). These results question the stability of As-DNA not only in aqueous but also in non-aqueous environments.


  1. A. Mladek, J. Sponer, B. G. Sumpter, M. Fuentes-Cabrera, J. E. Sponer. J Phys Chem Lett., In press., http://pubs.acs.org/doi/full/10.1021/jz200015n
  2. A. Mladek, J. Sponer, B. G. Sumpter, M. Fuentes-Cabrera, J. E. Sponer. Submitted.

Arnost Mladek1
Jiri Sponer1
Bobby G. Sumpter2
Miguel Fuentes-Cabrera2*
and Judit E. Sponer1*

1Institute of Biophysics
Academy of Sciences of the Czech Republic
Kralovopolska 135
CZ-61265, Brno, Czech Republic
2Center for Nanophase Materials Science
Computer Sciences and Mathematics Division
Oak Ridge National Laboratory
P. O. Box 2008
Oak Ridge, TN 37831-6494, USA

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