Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States

Electronic Circular Dichroism Spectra of DNA Quadruple Helices Studied by Molecular Dynamics Simulations and Excitonic Calculations including Charge Transfer States

We here investigate the Electronic Circular Dichroism (ECD) Spectra of two representative Guanine-rich sequences folded in a Quadruple helix (GQ), by using a recently developed fragment diabatisation based excitonic model (FrDEx). FrDEx can include charge transfer (CT) excited states and consider th...

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Bibliographic Details
Main Authors: Haritha Asha, James A. Green, Lara Martinez-Fernandez, Luciana Esposito, Roberto Improta
Format: Article
Language:English
Published: MDPI AG 2021-08-01
Series:Molecules
Subjects:
Guanine
telomere
quantum mechanical calculations
excited electronic states
excitonic model
charge transfer states
Online Access:https://www.mdpi.com/1420-3049/26/16/4789

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