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Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections.

Publication ,  Journal Article
Jin, Y; Ru, X; Su, NQ; Mei, Y; Beratan, DN; Zhang, P; Yang, W
Published in: The journal of physical chemistry. B
April 2020

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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Published In

The journal of physical chemistry. B

DOI

EISSN

1520-5207

ISSN

1520-6106

Publication Date

April 2020

Volume

124

Issue

16

Start / End Page

3428 / 3435

Related Subject Headings

  • Thymine
  • Quantum Theory
  • Guanine
  • DNA
  • Cytosine
  • Base Pairing
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering
 

Citation

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Jin, Y., Ru, X., Su, N. Q., Mei, Y., Beratan, D. N., Zhang, P., & Yang, W. (2020). Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections. The Journal of Physical Chemistry. B, 124(16), 3428–3435. https://doi.org/10.1021/acs.jpcb.0c03112
Jin, Ye, Xuyan Ru, Neil Qiang Su, Yuncai Mei, David N. Beratan, Peng Zhang, and Weitao Yang. “Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections.The Journal of Physical Chemistry. B 124, no. 16 (April 2020): 3428–35. https://doi.org/10.1021/acs.jpcb.0c03112.
Jin Y, Ru X, Su NQ, Mei Y, Beratan DN, Zhang P, et al. Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections. The journal of physical chemistry B. 2020 Apr;124(16):3428–35.
Jin, Ye, et al. “Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections.The Journal of Physical Chemistry. B, vol. 124, no. 16, Apr. 2020, pp. 3428–35. Epmc, doi:10.1021/acs.jpcb.0c03112.
Jin Y, Ru X, Su NQ, Mei Y, Beratan DN, Zhang P, Yang W. Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections. The journal of physical chemistry B. 2020 Apr;124(16):3428–3435.
Journal cover image

Published In

The journal of physical chemistry. B

DOI

EISSN

1520-5207

ISSN

1520-6106

Publication Date

April 2020

Volume

124

Issue

16

Start / End Page

3428 / 3435

Related Subject Headings

  • Thymine
  • Quantum Theory
  • Guanine
  • DNA
  • Cytosine
  • Base Pairing
  • 51 Physical sciences
  • 40 Engineering
  • 34 Chemical sciences
  • 09 Engineering