Estimation of Electronic Coupling for Charge Transfer in Bioinorganic Molecules

ISSN: 1877-945X (Online)
ISSN: 1877-9441 (Print)

Volume 7, 3 Issues, 2017

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Current Inorganic Chemistry

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Yann Garcia
Université Catholique de Louvain Institute of Condensed Matter and Nanosciences, Molecules, Solids and Reactivity (IMCN/MOST)

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Estimation of Electronic Coupling for Charge Transfer in Bioinorganic Molecules

Current Inorganic Chemistry, 3(3): 260-269.

Author(s): Alexander A Voityuk.

Affiliation: Institucio Catalana de Recerca i Estudis Avancats, 08010 Barcelona, Spain; Institute of Computational Chemistry, University of Girona, 17071 Girona, Spain.


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.


Electron coupling, electronic transfer, structural dynamics, transition metal cofactors, quantum-mechanical calculations.

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Article Details

Volume: 3
Issue Number: 3
First Page: 260
Last Page: 269
Page Count: 10
DOI: 10.2174/1877944103666140110230337
Price: $58

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