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Computational data for https://doi.org/10.1039/D3SC05450K Specifically, find copies of the MD parameters found in the SI, optimized geometries and input/output files for DFT and CASSCF calculations, qmmm trajectories, and figure data. To keep the size of the repository tractable, the 1 microsecond MD trajectories are not uploaded here but can be requested if needed by emailing clorice.reinhardt "at" aya.yale.edu or reinhacr "at" gmail.com. If you do not receive a fast response at either of these (unlikely), you can track me down at my current institutional affiliation or contacting a former supervisor. -Clorice
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Computational Data for Switching the Proton-Coupled Electron Transfer Mechanism for Non-Canonical Tyrosine Residues in a de novo Protein
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