التفاصيل البيبلوغرافية
| العنوان: |
Source data for the 'Retinal photoisomerization vs counterion protonation in light and dark-adapted bacteriorhodopsin and its primary photoproduct' |
| المؤلفون: |
Gholami, Samira, Aarabi, Mohammad, Rivalta, Ivan, Garavelli, Marco |
| بيانات النشر: |
Zenodo |
| سنة النشر: |
2024 |
| المجموعة: |
Zenodo |
| الوصف: |
The archives contain the xyz coordinates (both QM and QM/MM parts) data used to simulate the photochemistry of 13-cis and all-trans (Figure 3) as well as the multi-exponential decay of the K intermediate of bacteriorhodopsinpresented in the main text of the paper "Retinal photoisomerization vs counterion protonation in light and dark-adapted bacteriorhodopsin and its primary photoproduct"published in Nature Communications, 2024. Specifically: Figure_3: the directory containing the xyz coordinates (both QM and QM/MM parts) of the structures used to compute the bond relaxation (BLA) profile and phtoisomerization torsional MEP of the Dark adapted (DA) and Light activated (LA) BR at CASSCF//CASPT2/MM level of theory. Figure_7: The directory containing the xyz coordinates (both QM and QM/MM parts) of the structures used to compute the bond relaxation (BLA) profile of different protomers of K-intermediate of BR at CASSCF//CASPT2/MM level of theory. Note: The QMpart.xyz and QMMMpart.crd files in the sub-directories contain the optimized coordinates of QM and QM/MM parts, respectively. The QMMMpart.xyz file included in each directory can also be used to distinguish QM (H-layer) and MM (M- and L-layer) parts. These data can be used to reproduce the QM/MM simulations with the COBRAMM pachage ( https://gitlab.com/cobrammgroup/cobramm) , following the computational details provided in the main text and the Supplementary Information. |
| نوع الوثيقة: |
report |
| اللغة: |
unknown |
| Relation: |
https://doi.org/10.5281/zenodo.10472280; https://doi.org/10.5281/zenodo.10472281; oai:zenodo.org:10472281 |
| DOI: |
10.5281/zenodo.10472281 |
| الاتاحة: |
https://doi.org/10.5281/zenodo.10472281 |
| Rights: |
info:eu-repo/semantics/openAccess ; Creative Commons Attribution 4.0 International ; https://creativecommons.org/licenses/by/4.0/legalcode |
| رقم الانضمام: |
edsbas.6A3EB729 |
| قاعدة البيانات: |
BASE |