Jump to main content
Jump to site search
Access to RSC content Close the message box

Continue to access RSC content when you are not at your institution. Follow our step-by-step guide.


Issue 34, 2015
Previous Article Next Article

Predicting near-UV electronic circular dichroism in nucleosomal DNA by means of DFT response theory

Author affiliations

Abstract

It is demonstrated that time-dependent density functional theory (DFT) calculations can accurately predict changes in near-UV electronic circular dichroism (ECD) spectra of DNA as the structure is altered from the linear (free) B-DNA form to the supercoiled N-DNA form found in nucleosome core particles. At the DFT/B3LYP level of theory, the ECD signal response is reduced by a factor of 6.7 in going from the B-DNA to the N-DNA form, and it is illustrated how more than 90% of the individual base-pair dimers contribute to this strong hypochromic effect. Of the several inter-base pair parameters, an increase in twist angles is identified as to strongly contribute to a reduced ellipticity. The present work provides first evidence that first-principles calculations can elucidate changes in DNA dichroism due to the supramolecular organization of the nucleoprotein particle and associates these changes with the local structural features of nucleosomal DNA.

Graphical abstract: Predicting near-UV electronic circular dichroism in nucleosomal DNA by means of DFT response theory

Back to tab navigation

Supplementary files

Article information


Submitted
28 Apr 2015
Accepted
22 Jul 2015
First published
23 Jul 2015

This article is Open Access

Phys. Chem. Chem. Phys., 2015,17, 21866-21879
Article type
Paper
Author version available

Predicting near-UV electronic circular dichroism in nucleosomal DNA by means of DFT response theory

P. Norman, J. Parello, P. L. Polavarapu and M. Linares, Phys. Chem. Chem. Phys., 2015, 17, 21866
DOI: 10.1039/C5CP02481A

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. Material from this article can be used in other publications provided that the correct acknowledgement is given with the reproduced material.

Reproduced material should be attributed as follows:

  • For reproduction of material from NJC:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the Centre National de la Recherche Scientifique (CNRS) and the RSC.
  • For reproduction of material from PCCP:
    [Original citation] - Published by the PCCP Owner Societies.
  • For reproduction of material from PPS:
    [Original citation] - Published by The Royal Society of Chemistry (RSC) on behalf of the European Society for Photobiology, the European Photochemistry Association, and RSC.
  • For reproduction of material from all other RSC journals:
    [Original citation] - Published by The Royal Society of Chemistry.

Information about reproducing material from RSC articles with different licences is available on our Permission Requests page.


Social activity

Search articles by author

Spotlight

Advertisements