Electron tunneling pathways in proteins: A method to compute tunneling matrix elements in very large systems

Journal Article (Journal Article)

A tight-binding Hamiltonian and Dyson's equation method are described that allow the computation of the tunneling matrix elements between electron donor and acceptor sites in a protein. The method is exact and computationally tractable. The Green's function matrix elements of the bridge are computed using a strategy that builds up the bridge one orbital at a time, allowing inclusion of all orbitals on proposed tunneling pathways and elsewhere. The tunneling matrix element is determined directly from the bridge Green's function. A simple representation of a helical protein segment is used to illustrate the method and its ability to include contributions from high-order backscattering and multiple pathway interference in the donor-acceptor coupling. © 1991 American Institute of Physics.

Full Text

Duke Authors

Cited Authors

  • Onuchic, JN; De Andrade, PCP; Beratan, DN

Published Date

  • January 1, 1991

Published In

Volume / Issue

  • 95 / 2

Start / End Page

  • 1131 - 1138

International Standard Serial Number (ISSN)

  • 0021-9606

Digital Object Identifier (DOI)

  • 10.1063/1.461142

Citation Source

  • Scopus