Source Data for the publication "From crystallographic data to solution structure of photoreceptors: the case of AppA BLUF domain"
| Main Authors: | Hashem, Shaima, Macaluso, Veronica, Nottoli, Michele, Lipparini, Filippo, Cupellini, Lorenzo, Mennucci, Benedetta |
|---|---|
| Format: | info dataset Journal |
| Terbitan: |
, 2021
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| Online Access: |
https://zenodo.org/record/5507569 |
Daftar Isi:
- This dataset contains the raw data for the results shown in the paper, all in excel format, one sheet per file: chemical_shifts.xlsx - Chemical shifts of FMN and residues (on optimized frames) excitation_energies.xlsx - Excitation energies of FMN (on optimized frames) Distance_H3.xlsx - Distance between ASN-OD1 and FMN-H3 (on optimized frames) CO_freq_QMMM_MD.xlsx - Average C=O frequencies and relevant distances for each QM/MM MD.