Quantum effects in biological electron transfer

0379704 - ÚOCHB 2013 RIV GB eng J - Článek v odborném periodiku
de la Lande, A. - Babcock, N. S. - Řezáč, Jan - Levy, B. - Sanders, B. C. - Salahub, D.
Quantum effects in biological electron transfer.
Physical Chemistry Chemical Physics. Roč. 14, č. 17 (2012), s. 5902-5918. ISSN 1463-9076. E-ISSN 1463-9084
Výzkumný záměr: CEZ:AV0Z40550506
Klíčová slova: electron transfer * tunnelling * decoherence * semi-classical molecular dynamics * density functional theory
Kód oboru RIV: CF - Fyzikální chemie a teoretická chemie
Impakt faktor: 3.829, rok: 2012

We highlight some of the main conceptual and methodological tools employed to investigate electron tunneling in proteins, with a particular emphasis on the methodologies currently developed by the authors. In particular, we describe our recent contributions to the development of a mixed quantum-classical framework aimed at describing physical systems lying at the border between the quantum and semi-classical worlds. We present original results obtained by combining our approach with constrained Density Functional Theory calculations. Moving to coarser levels of description, we summarize our latest findings on electron transfer between two redox proteins, thereby showing the stabilization of inter-protein, water-mediated, electron-transfer pathways.
Trvalý link: http://hdl.handle.net/11104/0210596