Data for: Photoinduced charge separation and DNA self-repair depend on sequence directionality and stacking pattern

This directory contains the key computational data generated for the research generated for the research article entitled 'Photoinduced charge separation and DNA self-repair depend on sequence directionality and stacking pattern' by Kufner, C.L.*, Crucilla, S., Ding, D., Stadlbauer, P., Sponer, J., Szostak J.W., Sasselov D.D., Szabla, R.*. The article was resubmitted to the journal Chemical Science in December 2023, after revisions. The directories included here are listed below together with a brief description:
- QMMM-pdb-files: final PDB files containing the minimum-energy geometries of the key points on excited-state and ground-state potential energy surfaces as discussed in the main article. The names of the files should be self-explanatory and correspond to the naming used in the main article. GS - ground state, S1 - first excited state, CI - conical intersection.
- QMMM-results: directories containing raw data from the key QM/MM calculations.
- clustering-based-on-MD: two sub-directories containing PDB files with the structures of clusters generated after processing of the molecular-dynamics (MD) trajectories, and .dat files containing information about cluster populations.
- xyz-files: final xyz files containing only the structures of nucleobases or the whole tetranucleotide resulting from the QM/MM geometry optimizations. These structures are equivalent to the PDB files, albeit containing smaller fragments of the whole system (no MM part).