Current Inorganic Chemistry

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

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Estimation of Electronic Coupling for Charge Transfer in Bioinorganic Molecules

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.

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

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.

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Article Details

VOLUME: 3
ISSUE: 3
Page: [260 - 269]
Pages: 10
DOI: 10.2174/1877944103666140110230337