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Origin of DNA-Induc...
Origin of DNA-Induced Circular Dichroism in a Minor-Groove Binder
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- Holmgaard List, Nanna (author)
- KTH,Teoretisk kemi och biologi
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Knoops, Jeremie (author)
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Rubio-Magnieto, Jenifer (author)
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Ide, Julien (author)
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Beljonne, David (author)
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- Norman, Patrick (author)
- KTH,Teoretisk kemi och biologi
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Surin, Mathieu (author)
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- Linares, Mathieu (author)
- KTH,Teoretisk kemi och biologi,SeRC - Swedish e-Science Research Centre
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(creator_code:org_t)
- 2017-10-16
- 2017
- English.
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In: Journal of the American Chemical Society. - : American Chemical Society (ACS). - 0002-7863 .- 1520-5126. ; 139:42, s. 14947-14953
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- 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.
Subject headings
- NATURVETENSKAP -- Biologi (hsv//swe)
- NATURAL SCIENCES -- Biological Sciences (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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