Publications [#231981] of David N. Beratan

Journal Articles

  1. Onuchic, JN; De Andrade, PCP; Beratan, DN, "Electron tunneling pathways in proteins: A method to compute tunneling matrix elements in very large systems", The Journal of Chemical PhysicsJanuary,, 1991, 95(2), 1131-1138, AIP Publishing [GetPDFServlet], [doi].
    (last updated on 2025/04/16)

    Abstract:
    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.