Vibrational dynamics of DNA

IV. Vibrational spectroscopic characteristics of A-, B-, and Z-form DNA's

Chewook Lee, Minhaeng Cho

Research output: Contribution to journalArticle

23 Citations (Scopus)

Abstract

Linear and nonlinear IR spectroscopic studies of nucleic acids can provide crucial information on solution conformations of DNA double helix and its complex with other molecules. Carrying out density functional theory calculations of A-, B-, and Z-form DNA's, the authors obtained vibrational spectroscopic properties as well as coupling constants between different basis modes. The vibrational couplings that determine the extent of exciton delocalization are strongly dependent on DNA conformation mainly because the interlayer distance between two neighboring base pairs changes with respect to the DNA conformation. The Z-DNA has comparatively small interlayer vibrational coupling constants so that its vibrational spectrum depends little on the number of base pairs, whereas the A-DNA shows a notable dependency on the size. Furthermore, it is shown that a few distinctively different line shape changes in both IR and two-dimensional IR spectra as the DNA conformation changes from B to A or from B to Z can be used as marker bands and characteristic features distinguishing different DNA conformations.

Original languageEnglish
Article number145102
JournalJournal of Chemical Physics
Volume126
Issue number14
DOIs
Publication statusPublished - 2007 Apr 24

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Z-Form DNA
B-Form DNA
Conformations
deoxyribonucleic acid
DNA
A-Form DNA
Vibrational spectra
interlayers
Nucleic Acids
Density functional theory
nucleic acids
Molecules
markers
helices
vibrational spectra
line shape
excitons
density functional theory

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Vibrational dynamics of DNA : IV. Vibrational spectroscopic characteristics of A-, B-, and Z-form DNA's. / Lee, Chewook; Cho, Minhaeng.

In: Journal of Chemical Physics, Vol. 126, No. 14, 145102, 24.04.2007.

Research output: Contribution to journalArticle

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