Density Functional Computations on 6-Aminouracil: Effect of Amino Group in the 6th Position on the Watson-Crick Base Pair Uridine-Adenosine
Publication details
Journal : Australian journal of chemistry (Print) , vol. 69 , p. 881–889 , 2016
International Standard Numbers
:
Printed
:
0004-9425
Electronic
:
1445-0038
Publication type : Academic article
Issue : 8
Links
:
DOI
:
doi.org/10.1071/CH15793
If you have questions about the publication, you may contact Nofima’s Chief Librarian.
Kjetil Aune
Chief Librarian
kjetil.aune@nofima.no
Summary
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.