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Evaluation of electronic matrix elements of long‐range electron transfer in proteins by the recursive residue generation method
Author(s) -
Mikami Yasushi
Publication year - 1994
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560520219
Subject(s) - chemistry , electron transfer , myoglobin , acceptor , matrix (chemical analysis) , diagonal , residue (chemistry) , electron acceptor , electron , diagonal matrix , computational chemistry , atomic physics , physics , quantum mechanics , mathematics , photochemistry , chromatography , biochemistry , geometry , organic chemistry
An efficient method for calculating electronic matrix elements for electron‐transfer reactions in biological systems is proposed. We use the tight‐binding model to describe the motion of one‐electron in an array representing the system: donor ( D ), acceptor ( A ), and all other atoms that compose the protein. The matrix elements | T DA |; 2 is evaluated at the estimated electron energy. The essential part of the method lies in the evaluation of the off‐diagonal Green function 〈 I | G | F 〉 between the site I neighboring with the donor and the site F with the acceptor. The recursive residue generation method is used to evaluate 〈 I | G | F |〉. As an application, these matrix elements in metal‐labeled myoglobin are calculated and the results are compared with those evaluated with the renormalized‐perturbation‐expansion approach. © 1994 John Wiley & Sons, Inc.