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  • 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.
  • 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. (en)
Title
  • Quantum effects in biological electron transfer
  • Quantum effects in biological electron transfer (en)
skos:prefLabel
  • Quantum effects in biological electron transfer
  • Quantum effects in biological electron transfer (en)
skos:notation
  • RIV/61388963:_____/12:00379704!RIV13-AV0-61388963
http://linked.open...avai/riv/aktivita
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  • Z(AV0Z40550506)
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  • 17
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  • 163823
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  • RIV/61388963:_____/12:00379704
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  • electron transfer; tunnelling; decoherence; semi-classical molecular dynamics; density functional theory (en)
http://linked.open.../riv/klicoveSlovo
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  • GB - Spojené království Velké Británie a Severního Irska
http://linked.open...ontrolniKodProRIV
  • [B041410A4B2F]
http://linked.open...i/riv/nazevZdroje
  • Physical Chemistry Chemical Physics
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  • 14
http://linked.open...iv/tvurceVysledku
  • Řezáč, Jan
  • Sanders, B. C.
  • de la Lande, A.
  • Babcock, N. S.
  • Levy, B.
  • Salahub, D.
http://linked.open...ain/vavai/riv/wos
  • 000302363700003
http://linked.open...n/vavai/riv/zamer
issn
  • 1463-9076
number of pages
http://bibframe.org/vocab/doi
  • 10.1039/c2cp21823b
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