title: Quantum effects in biological electron transfer.
abstract: Over recent decades, quantum effects such as coherent electronic energy transfers, electron and hydrogen tunneling have been uncovered in biological processes. In this Perspective, we highlight some of the main conceptual and methodological tools employed in the field to investigate electron tunneling in proteins, with a particular emphasis on the methodologies we are currently developing. 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.
authors.affiliation: Laboratoire de Chimie Physique - CNRS UMR 8000, Université Paris-Sud, Bât. 349, Campus d'Orsay. 15, rue Jean Perrin, 91405 Orsay Cedex, France.
authors.forename: Aurélien
authors.initials: A
authors.lastname: de la Lande
authors.forename: Nathan S
authors.initials: NS
authors.lastname: Babcock
authors.forename: Jan
authors.initials: J
authors.lastname: Rezáč
authors.forename: Bernard
authors.initials: B
authors.lastname: Lévy
authors.forename: Barry C
authors.initials: BC
authors.lastname: Sanders
authors.forename: Dennis R
authors.initials: DR
authors.lastname: Salahub
mesh_terms: D003198:Computer Simulation; D004579:Electron Transport; D004583:Electrons; D006859:Hydrogen / Q000737:chemistry; D007700:Kinetics; D010084:Oxidation-Reduction; D000587:Oxidoreductases Acting on CH-NH Group Donors / Q000737:chemistry / Q000378:metabolism; D011789:Quantum Theory
chemical_list: D006859:Hydrogen; C021567:methylamine dehydrogenase; D000587:Oxidoreductases Acting on CH-NH Group Donors