First-principles study of β-type DNA phonon by using an infinite model

Shigeki Saito, Hiroshi Mizuseki, Yoshiyuki Kawazoe, Masahiko Katagiri

Research output: Chapter in Book/Report/Conference proceedingConference contribution


The vibrational modes of a β-type DNA were evaluated using first-principles calculations of an infinite model. Localized modes, consisting of bending motions in adenine-thymine (A-T) base pairs, were fully specified. Unlocalized modes in the mid-infrared were attributable to phonon motions in nucleobase pairs and the phosphoester frame. The assignment of phonon modes correlated strongly with the base sequence. This method presents a consistent and practical first-principles technique for spectral and biochemical analyses of DNA.

Original languageEnglish
Title of host publicationPhonon Engineering for Enhanced Materials Solutions - Theory and Applications
Number of pages6
Publication statusPublished - 2010 Dec 1
Event2009 MRS Fall Meeting - Boston, MA, United States
Duration: 2009 Nov 302009 Dec 4


Other2009 MRS Fall Meeting
Country/TerritoryUnited States
CityBoston, MA

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering


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