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Modeling the bandstructures of B-DNA base stacks
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10.1063/1.4803489
/content/aip/journal/jap/113/17/10.1063/1.4803489
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/17/10.1063/1.4803489

Figures

Image of FIG. 1.
FIG. 1.

(a) Lateral view of a stack of ten adenines with the B-DNA conformation. (b) Lateral view of the model unit cell, with the separation between the rings indicated. (c) Upper view of the model unit cell, with the relative twist angle between the bases indicated. For visualization purposes, all the atoms of the upper base are given the same color. (d) Propagation of the model unit cell.

Image of FIG. 2.
FIG. 2.

Schematic definition of some of the electronic parameters calculated.

Image of FIG. 3.
FIG. 3.

Comparison of the NS bandgaps obtained by different methods. Squares: HF, circles: HF with MP2 correction, up triangles: HF with QPscaling, down triangles: EH with K = 2.2 for pseudohelical model, diamonds: DFT with B3LYP functional and Clementi's DZ basis set, X: EH with K = 2.2 for eclipsed model, +: DFT with LDA.

Tables

Generic image for table
Table I.

Electronic parameters extracted from the bandstructures of the stacks in pseudohelical configuration. Energies in eV and effective masses in units of the normal electron mass.

Generic image for table
Table II.

Electronic parameters extracted from the bandstructures of the stacks in eclipsed configuration. Energies in eV and effective masses in units of the normal electron mass.

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/content/aip/journal/jap/113/17/10.1063/1.4803489
2013-05-01
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Modeling the bandstructures of B-DNA base stacks
http://aip.metastore.ingenta.com/content/aip/journal/jap/113/17/10.1063/1.4803489
10.1063/1.4803489
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