Publications [#231981] of David N. Beratan

Journal Articles
  1. Onuchic, JN; Andrade, PCPD; Beratan, DN, Electron tunneling pathways in proteins: A method to compute tunneling matrix elements in very large systems, Journal of Chemical Physics, vol. 95 no. 2 (1991), pp. 1131-1138 [GetPDFServlet] .

    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.