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2017-10-02 - Article/Dans un journal avec peer-review - Anglais - 7 page(s)

Holmgaard List Nanna, Knoops Jérémie , Rubio Magnieto Jenifer , Ide Julien , Beljonne David , Norman Patrick, Surin Mathieu , Linares Mathieu, "Origin of DNA-Induced Circular Dichroism in a Minor-Groove Binder" in Journal of the American Chemical Society

  • Edition : American Chemical Society, Washington (DC)
  • Codes CREF : Physico-chimie générale (DI1320), Chimie macromoléculaire (DI1315), Chimie structurale (DI1317), Spectroscopie [électromagnétisme, optique, acoustique] (DI1255)
  • Unités de recherche UMONS : Chimie des matériaux nouveaux (S817)
  • Instituts UMONS : Institut de Recherche en Science et Ingénierie des Matériaux (Matériaux), Institut des Biosciences (Biosciences)
  • Centres UMONS : Centre d’Innovation et de Recherche en Matériaux Polymères (CIRMAP)

Abstract(s) :

(Anglais) 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.