| 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 |
|
|
|
|
|
| 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]. | |
|
| Language |
|
|
|
English
|
|
| Source (journal) |
|
|
|
The journal of chemical physics. - New York, N.Y. |
|
| Publication |
|
|
|
New York, N.Y. : 1999
|
|
| ISSN |
|
|
|
0021-9606
|
|
| Volume/pages |
|
|
|
111:18(1999), p. 8696-8700
|
|
| ISI |
|
|
|
000083345100051
|
|
| Full text (Publisher's DOI) |
|
|
| |
|
| Full text (publisher's version - intranet only) |
|
|
| |
|