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Title
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Calculation of the total energy per unit cell and of the band structures of the five nucleotide base stacks using the local-density approximation
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Author
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Abstract
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| 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]. |
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Language
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English
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Source (journal)
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The journal of chemical physics. - New York, N.Y.
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Publication
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New York, N.Y.
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1999
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ISSN
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0021-9606
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DOI
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10.1063/1.480209
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Volume/pages
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111
:18
(1999)
, p. 8696-8700
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ISI
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000083345100051
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Full text (Publisher's DOI)
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Full text (publisher's version - intranet only)
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