Change search
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf
Origin of DNA-Induced Circular Dichroism in a Minor-Groove Binder
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
Show others and affiliations
2017 (English)In: Journal of the American Chemical Society, ISSN 0002-7863, E-ISSN 1520-5126, Vol. 139, no 42, p. 14947-14953Article in journal (Refereed) Published
Abstract [en]

Induced circular dichroism (ICD) of DNA-binding ligands is well known to be strongly influenced by the specific mode of binding, but the relative importance of the possible mechanisms has remained undetermined. With a combination of molecular dynamics simulations, CD response calculations, and experiments on an AT-sequence, we show that the ICD of minor-groove-bound 4',6-diamidino-2-phenylindole (DAPI) originates from an intricate interplay between the chiral imprint of DNA, off-resonant excitonic coupling to nucleobases, charge-transfer, and resonant excitonic coupling between DAPIs. The significant contributions from charge-transfer and the chiral imprint to the ICD demonstrate the inadequacy of a standard Frenkel exciton theory of the DAPI-DNA interactions.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2017. Vol. 139, no 42, p. 14947-14953
National Category
Biological Sciences
Identifiers
URN: urn:nbn:se:kth:diva-217752DOI: 10.1021/jacs.7b05994ISI: 000414115800027PubMedID: 28968102Scopus ID: 2-s2.0-85032283977OAI: oai:DiVA.org:kth-217752DiVA, id: diva2:1159346
Funder
Swedish Foundation for Strategic Research , RB13-0192Swedish National Infrastructure for Computing (SNIC), m.2015-1-396
Note

QC 20171122

Available from: 2017-11-22 Created: 2017-11-22 Last updated: 2018-02-27Bibliographically approved

Open Access in DiVA

No full text in DiVA

Other links

Publisher's full textPubMedScopus

Authority records BETA

Holmgaard List, NannaNorman, Patrick

Search in DiVA

By author/editor
Holmgaard List, NannaNorman, PatrickLinares, Mathieu
By organisation
Theoretical Chemistry and BiologySeRC - Swedish e-Science Research Centre
In the same journal
Journal of the American Chemical Society
Biological Sciences

Search outside of DiVA

GoogleGoogle Scholar

doi
pubmed
urn-nbn

Altmetric score

doi
pubmed
urn-nbn
Total: 59 hits
CiteExportLink to record
Permanent link

Direct link
Cite
Citation style
  • apa
  • harvard1
  • ieee
  • modern-language-association-8th-edition
  • vancouver
  • Other style
More styles
Language
  • de-DE
  • en-GB
  • en-US
  • fi-FI
  • nn-NO
  • nn-NB
  • sv-SE
  • Other locale
More languages
Output format
  • html
  • text
  • asciidoc
  • rtf