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American Chemical Society, Journal of Physical Chemistry Letters, 3(6), p. 355-359, 2015

DOI: 10.1021/jz502696t

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DNA Electronic Circular Dichroism on the Inter-Base Pair Scale: An Experimental–Theoretical Case Study of the AT Homo-Oligonucleotide

Journal article published in 2015 by Florent Di Meo ORCID, Morten N. Pedersen, Jenifer Rubio-Magnieto, Mathieu Surin ORCID, Mathieu Linares, Patrick Norman
This paper is available in a repository.
This paper is available in a repository.

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Abstract

A successful elucidation of the near-ultraviolet electronic circular dichroism spectrum of a short double-stranded DNA is reported. Time-dependent density functional theory methods are shown to accurately predict spectra and assign bands on the microscopic base-pair scale, a finding that opens the field for using circular dichroism spectroscopy as a sensitive nanoscale probe of DNA to reveal its complex interactions with the environment.Keywords: electronic circular dichroism; DNA; CPP; TD-DFT; first-sphere approach