Generalized pathway model to compute and analyze tunneling matrix elements in proteins

摘要

An iterative method is developed to generalize the original pathway model which identifies not simply the strongest pathway involved in the protein-mediation of electron transfer matrix elements but all the relevant ones. The generalized pathway model is a semianalytical, nonperturbative, and computationally tractable method that allows detail investigation of the electron tunneling propagation in the protein medium for any one-electron Hamiltonian, and to examine structure-function relationships in multiple pathway regimes that may be induced by hydrogen bond and through-space contacts in the folded protein structure. This method enables an understanding of how details of the 3-D protein structures control the tunneling process, and whether pathway interference in the protein structural motifs causes substantial deviation from standard pathway analysis. (C) 1998 American Institute of Physics. [S0021-9606(98)03310-8]. [References: 80]