Density Functional Computations on 6-Aminouracil: Effect of Amino Group in the 6th Position on the Watson-Crick Base Pair Uridine-Adenosine
Publikasjonsdetaljer
Tidsskrift : Australian journal of chemistry (Print) , vol. 69 , p. 881–889 , 2016
Internasjonale standardnummer
:
Trykt
:
0004-9425
Elektronisk
:
1445-0038
Publikasjonstype : Vitenskapelig artikkel
Sak : 8
Lenker
:
DOI
:
doi.org/10.1071/CH15793
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Kjetil Aune
Bibliotekleder
kjetil.aune@nofima.no
Sammendrag
The predicted infrared and Raman spectra of 6-aminouracil in the solid state by density functional theory methods were analyzed and compared with the experimental spectra. The effect of amino substitution in the sixth position of uridine on the stability of the Watson–Crick (WC) base pairs with deoxyadenosine was evaluated. Different WC pairs of 5-aminouridine, 6-aminouridine, and uridine with deoxyadenosine were simulated, and the counterpoise-corrected interaction energies were determined. 6-Aminouridine produces a stronger WC pair than that involving uridine, and its high dipole moment facilitates interaction with water molecules.