- The extent of electronic wave function delocalization for the charge carrier (electron or hole) in double helical DNA plays an important role in determining the DNA charge transfer mechanism and kinetics. The size of the charge carrier's wave function delocalization is regulated by the solvation induced localization and the quantum delocalization among the π stacked base pairs at any instant of time. Using a newly developed localized orbital scaling correction (LOSC) density functional theory method, we accurately characterized the quantum delocalization of the hole wave function in double helical B-DNA. This approach can be used to diagnose the extent of delocalization in fluctuating DNA structures. Our ... [Read More]
- Total Size
- 3 files (350 MB)
- Data Citation
- Jin, Y., Ru, X., Su, N., Beratan, D., Zhang, P., & Yang, W. (2020). Data from: Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections. Duke Research Data Repository. https://doi.org/10.7924/r4k072k9s
- DOI
- 10.7924/r4k072k9s
- Publication Date
- May 28, 2020
- ARK
- ark:/87924/r4k072k9s
- Affiliation
- Publisher
- Type
- Related Materials
- Funding Agency
- National Institutes of Health
- Grant Number
- Grant No. GM-48043
- Grant No. R01 GM061870-17
- Contact
- Weitao Yang, orcid.org/0000-0001-5576-2828, weitao.yang@duke.edu
- Title
- Data from: Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections
- Repository
| Thumbnail | Title | Date Uploaded | Visibility | Actions |
|---|---|---|---|---|
|
README.txt | 2020-05-28 | Download | |
|
data.zip | 2020-05-28 | Download | |
|
|
SI-Revisiting-the-Hole-Size-in-Double-Helical-DNA-with-Localized-Orbital-Scaling-Corrections.pdf | 2020-05-28 | Download |