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Mapping Electron Tunneling Pathways: An Algorithm that Finds the “Minimum Length”/Maximum Coupling Pathway between Electron Donors and Acceptors in Proteins

Publication ,  Journal Article
Betts, JN; Beratan, DN; Onuchic, JN
Published in: Journal of the American Chemical Society
May 1, 1992

The covalent, hydrogen bonded, and van der Waals connectivity of proteins can be represented with geometrical objects called graphs. In these graphs, vertices represent bonds and the connections between them, edges, represent bond-bond interactions. We describe a model in which edge lengths are associated with the wave function decay between interacting pairs of bonds, and a minimum distance graph-search algorithm is used to find the pathways that dominate electron donor-acceptor interactions in these molecules. Predictions of relative electron transfer rates can be made from these pathway lengths. The results are consistent with many experimentally measured electron-transfer rates, although some anomalies exist. Presentation of the pathway coupling between the donor (or acceptor) and every other atom in a given protein as a color-coded map provides a design tool for tailored electron-transfer proteins. © 1992, American Chemical Society. All rights reserved.

Duke Scholars

Published In

Journal of the American Chemical Society

DOI

EISSN

1520-5126

ISSN

0002-7863

Publication Date

May 1, 1992

Volume

114

Issue

11

Start / End Page

4043 / 4046

Related Subject Headings

  • General Chemistry
  • 40 Engineering
  • 34 Chemical sciences
  • 03 Chemical Sciences
 

Citation

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Betts, J. N., Beratan, D. N., & Onuchic, J. N. (1992). Mapping Electron Tunneling Pathways: An Algorithm that Finds the “Minimum Length”/Maximum Coupling Pathway between Electron Donors and Acceptors in Proteins. Journal of the American Chemical Society, 114(11), 4043–4046. https://doi.org/10.1021/ja00037a004
Betts, J. N., D. N. Beratan, and J. N. Onuchic. “Mapping Electron Tunneling Pathways: An Algorithm that Finds the “Minimum Length”/Maximum Coupling Pathway between Electron Donors and Acceptors in Proteins.” Journal of the American Chemical Society 114, no. 11 (May 1, 1992): 4043–46. https://doi.org/10.1021/ja00037a004.
Betts, J. N., et al. “Mapping Electron Tunneling Pathways: An Algorithm that Finds the “Minimum Length”/Maximum Coupling Pathway between Electron Donors and Acceptors in Proteins.” Journal of the American Chemical Society, vol. 114, no. 11, May 1992, pp. 4043–46. Scopus, doi:10.1021/ja00037a004.
Betts JN, Beratan DN, Onuchic JN. Mapping Electron Tunneling Pathways: An Algorithm that Finds the “Minimum Length”/Maximum Coupling Pathway between Electron Donors and Acceptors in Proteins. Journal of the American Chemical Society. 1992 May 1;114(11):4043–4046.
Journal cover image

Published In

Journal of the American Chemical Society

DOI

EISSN

1520-5126

ISSN

0002-7863

Publication Date

May 1, 1992

Volume

114

Issue

11

Start / End Page

4043 / 4046

Related Subject Headings

  • General Chemistry
  • 40 Engineering
  • 34 Chemical sciences
  • 03 Chemical Sciences