Title
Calculation of the total energy per unit cell and of the band structures of the five nucleotide base stacks using the local-density approximation
Author
Faculty/Department
Faculty of Sciences. Physics
Publication type
article
Publication
New York, N.Y. ,
Subject
Physics
Source (journal)
The journal of chemical physics. - New York, N.Y.
Volume/pages
111(1999) :18 , p. 8696-8700
ISSN
0021-9606
ISI
000083345100051
Carrier
E
Target language
English (eng)
Full text (Publishers DOI)
Affiliation
University of Antwerp
Abstract
All-electron first-principles total energy electronic structure calculations were carried out for single chains of four nucleotide base stacks (composed of adenine, thymine, guanine, and cytosine, respectively) in the DNA B conformation (3.36 Angstrom stacking distance and 36 degrees screw angle theta) using the local-density approximation (LDA) within a helical band structure approach. A uracil stack was also computed in the DNA B conformation and compared with the results obtained for the four DNA base stacks. The total energies per unit cell as a function of the stacking distance (at fixed screw angle theta = 36 degrees) and of the screw angle (at d = 3.36 Angstrom) show in most cases rather good agreement with the experiment. As expected with LDA calculations, the band gaps were underestimated by nearly 50% compared to experimentally suggested values. Finally, some suggestions are given for the improvement of the band structures of the nucleotide base stacks. (C) 1999 American Institute of Physics. [S0021-9606(99)30342-1].
E-info
https://repository.uantwerpen.be/docman/iruaauth/2ec164/5504247.pdf
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