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Current Inorganic Chemistry
ISSN (Print): 1877-9441
ISSN (Online): 1877-945X
VOLUME: 3
ISSUE: 3
DOI: 10.2174/1877944103666140110230337      Price:  $58









Estimation of Electronic Coupling for Charge Transfer in Bioinorganic Molecules

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Author(s): Alexander A. Voityuk
Pages 260-269 (10)
Abstract:
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 limitations.
Keywords:
Electron coupling, electronic transfer, structural dynamics, transition metal cofactors, quantum-mechanical calculations.
Affiliation:
Institucio Catalana de Recerca i Estudis Avancats, 08010 Barcelona, Spain; Institute of Computational Chemistry, University of Girona, 17071 Girona, Spain.