Royal Society of Chemistry, RSC Advances, 43(12), p. 28063-28078, 2022
DOI: 10.1039/d2ra05045e
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Molecular dynamics simulations reveal dye attachment and DNA Holliday junction isomer effects on dye dimer orientations and excitonic couplings. These simulations can guide synthesis and experiments of dye-DNA structures for excitonic applications.