ArticleThe journal of physical chemistry. B2020
Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections.
Article in The journal of physical chemistry. B, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Who cites it
3 citing papers in PubMed, 8 citations in OpenAlex.
- From single step hops to emergent biological phenomena.Journal of inorganic biochemistry · 2026Review
- Rationalizing Sequence and Conformational Effects on the Guanine Oxidation in Different DNA Conformations.The journal of physical chemistry. B · 2022Article
- Theoretical Modeling of Redox Potentials of Biomolecules.Molecules (Basel, Switzerland) · 2022Review
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Authors and funding
7 authors at 1 institution in 1 country.
Funding
Abstract
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 studies indicate that the hole state tends to delocalize among 4 guanine-cytosine (GC) base pairs and among 3 adenine-thymine (AT) base pairs when these adjacent bases fluctuate into degeneracy. The relatively small delocalization in AT base pairs is caused by the weaker π-π interaction. This extent of delocalization has significant implications for assessing the role of coherent, incoherent, or flickering coherent carrier transport in DNA.
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Registered trials
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