Estimation of Electronic Coupling for Charge Transfer in Bioinorganic Molecules
Alexander A. Voityuk
Affiliation: Institucio Catalana de Recerca i Estudis Avancats, 08010 Barcelona, Spain; Institute of Computational Chemistry, University of Girona, 17071 Girona, Spain.
Keywords: Electron coupling, electronic transfer, structural dynamics, transition metal cofactors, quantum-mechanical calculations.
Fundamental biochemical processes such as respiration and photosynthesis rely on electron transfer (ET) between
cofactors containing transition metal atoms. Donor-acceptor electronic coupling VDA is a key parameter that controls
the ET rate. Accurate estimation of this parameter is challenging. In the paper, we consider different methods used to
calculate the coupling matrix element for ET between transition-metal centers in proteins and discuss their advantages and
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