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Conformationally averaged score functions for electronic propagation in proteins.

Publication ,  Journal Article
Kawatsu, T; Beratan, DN; Kakitani, T
Published in: The journal of physical chemistry. B
March 2006

We explore the influence of conformational dynamics on protein-mediated electron donor-acceptor interactions. We introduce a thermally averaged score function to characterize electronic propagation from redox cofactors into the protein and solvent. The score function is explored for myoglobin at the extended-Hückel level, and the results are compared with those of simpler models. The conformationally averaged quantum results are consistent with the empirical analysis of the Pathways model. Notably, subtle effects of quantum interference among multiple coupling pathways that arise in static structures are largely averaged out when protein thermal motion is included. Propagation through bulk water near the single-protein interface decays rapidly with distance.

Duke Scholars

Published In

The journal of physical chemistry. B

DOI

EISSN

1520-5207

ISSN

1520-6106

Publication Date

March 2006

Volume

110

Issue

11

Start / End Page

5747 / 5757

Related Subject Headings

  • Water
  • Thermodynamics
  • Solvents
  • Protein Conformation
  • Oxidation-Reduction
  • Myoglobin
  • Models, Biological
  • Kinetics
  • Electron Transport
  • Algorithms
 

Citation

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MLA
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Kawatsu, T., Beratan, D. N., & Kakitani, T. (2006). Conformationally averaged score functions for electronic propagation in proteins. The Journal of Physical Chemistry. B, 110(11), 5747–5757. https://doi.org/10.1021/jp052194g
Kawatsu, Tsutomu, David N. Beratan, and Toshiaki Kakitani. “Conformationally averaged score functions for electronic propagation in proteins.The Journal of Physical Chemistry. B 110, no. 11 (March 2006): 5747–57. https://doi.org/10.1021/jp052194g.
Kawatsu T, Beratan DN, Kakitani T. Conformationally averaged score functions for electronic propagation in proteins. The journal of physical chemistry B. 2006 Mar;110(11):5747–57.
Kawatsu, Tsutomu, et al. “Conformationally averaged score functions for electronic propagation in proteins.The Journal of Physical Chemistry. B, vol. 110, no. 11, Mar. 2006, pp. 5747–57. Epmc, doi:10.1021/jp052194g.
Kawatsu T, Beratan DN, Kakitani T. Conformationally averaged score functions for electronic propagation in proteins. The journal of physical chemistry B. 2006 Mar;110(11):5747–5757.
Journal cover image

Published In

The journal of physical chemistry. B

DOI

EISSN

1520-5207

ISSN

1520-6106

Publication Date

March 2006

Volume

110

Issue

11

Start / End Page

5747 / 5757

Related Subject Headings

  • Water
  • Thermodynamics
  • Solvents
  • Protein Conformation
  • Oxidation-Reduction
  • Myoglobin
  • Models, Biological
  • Kinetics
  • Electron Transport
  • Algorithms