Simulations of DNA-coordinated light emission vs. intramolecular electron transfer: electron donor-acceptor systems with benzo[a]pyrene derivatives

30 August 2023, Version 1
This content is a preprint and has not undergone peer review at the time of posting.


We apply excited state molecular dynamics to a set of substituted guanine-benzo[a]pyrene diol epoxide-cyano-based molecules with push-pull donor-acceptor behaviour. Changing the position of the cyano group tunes fluorescence and charge transfer properties of these systems. Our work provides new rational design principles for creating fluorescent nucleobase derivatives with desired properties.


fluorescent nucleotide
electron transfer
excited state dynamics

Supplementary materials

Supplemental Information
1. Files included classical MD and excited state MD simulations. 2. Computational Methods 3. Figure of a representative view of explicitly solvated QM/MM BAPCN2 system. 4. Figure of geometric spread of chosen snapshots taken from the explicitly solvated classical force field trajectories for each system type. 5. Figure of excitation energies of all the trajectories for each of the system.


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