Electron transfer in proteins: nonorthogonal projections onto donor-acceptor subspace of the Hilbert space.
We develop nonorthogonal projectors, called Löwdin projectors, to construct an effective donor-acceptor system composed of localized donor (D) and acceptor (A) states of a long-distance electron transfer problem. When these states have a nonvanishing overlap with the bridge states these projectors are non-Hermitian and there are various possible effective two-level systems that can be built. We show how these can be constructed directly from the Schrödinger or Dyson equation projected onto the D-A subspace of the Hilbert space and explore these equations to determine the connection between Hamiltonian and Green function partitioning. We illustrate the use of these effective two-level systems in estimating the electron transfer rate in the context of a simple electron transfer model.
de Andrade
Paulo C P
PC
Departamento de Física, Universidade Federal do Paraná, 81531-990, Curitiba-PR, Brazil. pcandrade@fisica.ufpr.br
Freire
José A
JA
D000465:Algorithms; D003198:Computer Simulation; D004579:Electron Transport; D008956:Models, Chemical; D008958:Models, Molecular; D011506:Proteins / Q000737:chemistry*
D011506:Proteins