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We report the structure of clusters of 2,4-diaminopyrimidine with 3,7-dimethylxanthine (theobromine) in the gas phase determined by IR-UV double resonance spectroscopy in both the near-IR and mid-IR regions in combination with ab initio computations. These clusters represent potential alternate nucleobase pairs, geometrically equivalent to guanine-cytosine. We have found the four lowest energy structures, which include the Watson-Crick base pairing motif. This Watson-Crick structure has not been observed by resonant two-photon ionization (R2PI) in the gas phase for the canonical DNA base pairs.

Citation

Zsolt Gengeliczki, Michael P Callahan, Martin Kabeláč, Anouk M Rijs, Mattanjah S de Vries. Structure of 2,4-diaminopyrimidine-theobromine alternate base pairs. The journal of physical chemistry. A. 2011 Oct 20;115(41):11423-7

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PMID: 21888324

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