Source Data for the publication: "First-principles modeling reveals energy flow in Photosystem II under low and high-light conditions"

refined_structure_PSII.pdb contains the refined structure employed for QM/MMPol calculations."Hamiltonian.csv" contains the full exciton Hamiltonian for the 318-pigments aggregate of PSII. The other files contain data underlying figures in the associated paper (see 10.26434/chemrxiv-2025-blzwd): Fig.1b: sim_spectrum_300K.csvFig.1c: sim_decay.npy ; t_ps_sim_decay.npyFig.2b: domains_pop.csv ; chls_pop.csvFig.2c: protein_pop.csv ; chls_pop.csvFig.2e: CP29_isolated.csv Fig.2f: CP29_in_PSII.csvFig.3a: Flows_Fig3a.csvFig.3b: Flows_Fig3b.csvFig.3c,d,e: MigrTimes_Partition.csvFig.4a: RelFreeEnergies.csvFig.5b: points_NPQ.csv