Relaxation Dynamics of the Triazene Compound Berenil in DNA-Minor-Groove Confinement after Photoexcitation

The effects of biomolecular embedding on the photoinduced relaxation process of the DNA-minor-groove binder berenil, diminazene aceturate, are studied with quantum mechanics/molecular mechanics, QM/MM, calculations that employ the algebraic diagrammatic construction through second-order, ADC(2), for...

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Veröffentlicht in:	Journal of chemical theory and computation 2020-08, Vol.16 (8), p.5203-5211
Hauptverfasser:	Marefat Khah, Alireza, Reinholdt, Peter, Nuernberger, Patrick, Kongsted, Jacob, Hättig, Christof
Format:	Artikel
Sprache:	eng
Schlagworte:	Aqueous solutions Bicycles Chemical bonds Confinement Coupling (molecular) Deoxyribonucleic acid Diminazene - analogs & derivatives Diminazene - chemistry DNA DNA - chemistry Doppler effect Embedding Energy gap Excitation Fluorescence Grooves Hydrogen bonds Molecular Dynamics Simulation Photochemical Processes Photoexcitation Potential energy Quantum mechanics Quantum Theory Red shift Solvation Solvents Spectroscopy and Excited States
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