- ASH (quantum mechanics/molecular mechanics) input and output files, including the mamba Python/package environment details and CHARMM36m protein force field files.
A small test for convergence of the density functional theory basis.
CSV files containing computed vibrational spectra extracted from the ASH outputs (and the shell scripts that extracted them); R and Python scripts processing these data and generating spectral plots, as well as the plots themselves.
- Total Size
- 5 files (180 MB)
- Data Citation
- Williams J., Marszalek P., & Yang W. (2024). Data from: Computed isotope shifts of high-frequency vibrational modes exceed thermal noise in propionate bound to a human olfactory receptor. Duke Research Data Repository. https://doi.org/10.7924/r4ng4wb8d
- DOI
- 10.7924/r4ng4wb8d
- Publication Date
- January 6, 2025
- ARK
- ark:/87924/r4ng4wb8d
- Publisher
- Language
- Type
- Related Materials
- Funding Agency
- National Institutes of Health
- National Science Foundation
- Grant Number
- 5R01GM061870-20
- MCB-2105612
- Contact
- Weitao Yang: weitao.yang@duke.edu
- Title
- Data from: Computed isotope shifts of high-frequency vibrational modes exceed thermal noise in propionate bound to a human olfactory receptor
- Repository
| Thumbnail | Title | Date Uploaded | Visibility | Actions |
|---|---|---|---|---|
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README.md | 2025-01-06 | Download | |
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data-ash.tar.gz | 2025-01-06 | Download | |
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data-basis.tar.gz | 2025-01-06 | Download | |
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data-plot.tar.gz | 2025-01-06 | Download | |
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data-vib.tar.gz | 2025-01-06 | Download |