Theoretical study on absorption and emission spectra of adenine analogues View Full Text


Ontology type: schema:ScholarlyArticle     


Article Info

DATE

2014-04

AUTHORS

Hongxia Liu, Qixia Song, Yan Yang, Yan Li, Haijun Wang

ABSTRACT

Fluorescent nucleoside analogues have attracted much attention in studying the structure and dynamics of nucleic acids in recent years. In the present work, we use theoretical calculations to investigate the structural and optical properties of four adenine analogues (termed as A1, A2, A3, and A4), and also consider the effects of aqueous solution and base pairing. The results show that the fluorescent adenine analogues can pair with thymine to form stable H-bonded WC base pairs. The excited geometries of both adenine analogues and WC base pairs are similar to the ground geometries. The absorption and emission maxima of adenine analogues are greatly red shifted compared with nature adenine, the oscillator strengths of A1 and A2 are stronger than A3 and A4 in both absorption and emission spectra. The calculated low-energy peaks in the absorption spectra are in good agreement with the experimental data. In general, the aqueous solution and base pairing can slightly red-shift both the absorption and emission maxima, and can increase the oscillator strengths of absorption spectra, but significantly decrease the oscillator strengths of A3 in emission spectra. More... »

PAGES

2100

Identifiers

URI

http://scigraph.springernature.com/pub.10.1007/s00894-014-2100-4

DOI

http://dx.doi.org/10.1007/s00894-014-2100-4

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1022934711

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/24633764


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