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Probability current in protein electron transfer reactions: a Green function pathway model.

Paulo C P de Andrade1

  • 1Departamento de Física, Universidade Federal do Paraná, 81531-990, Curitiba-PR, Brazil. jfreire@fisica.ufpr.br

The Journal of Chemical Physics
|April 20, 2005
PubMed
Summary

We developed a new method to represent electron probability currents in biological systems, enabling detailed analysis of electron transfer pathways from molecular to subatomic levels.

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Electron transfer in proteins: nonorthogonal projections onto donor-acceptor subspace of the Hilbert space.

The Journal of chemical physics·2004
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Area of Science:

  • Biophysics
  • Quantum Chemistry
  • Molecular Biology

Background:

  • Electron transfer reactions are fundamental to biological processes.
  • Understanding electron tunneling through macromolecular bridges is crucial for biological function.
  • Current models often lack detailed resolution of electron probability flow.

Purpose of the Study:

  • To present a general interatomic current approach for modeling electron probability currents.
  • To provide a framework for analyzing electron transfer pathways at various resolutions.
  • To investigate the relationship between interatomic currents, tunneling energy, and coupling strength.

Main Methods:

  • Developed distinct representations of electron probability currents at macromolecular, amino acid, and atomic levels.

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  • Introduced a general interatomic current approach to calculate electron probability flow between donor and acceptor sites.
  • Utilized symmetric/antisymmetric renormalizable interatomic currents to define effective tunneling matrix elements.
  • Performed analytical comparisons of different interatomic pathway models.

    • Main Results:

    • Established distinct representations of electron probability currents, including macromolecular, amino acid, and interatomic currents.
    • Demonstrated that interatomic currents can provide exact or approximate effective tunneling matrix elements.
    • Showed that electron probability currents allow investigation of stationary tunneling pathways through protein bridges.
    • Found equivalent interatomic current representations with varying dependence on tunneling energy and coupling strength.

    Conclusions:

    • The interatomic current approach offers a versatile tool for studying biological electron transfer.
    • This method allows for detailed analysis of electron tunneling pathways across different scales.
    • The findings provide insights into the influence of coupling and energy on electron transfer dynamics.