title: Calculated reaction cycle of cytochrome c oxidase.
abstract: The catalytic cycle of cytochrome c oxidase has been simulated by means of quantum mechanical calculations. The experimental energetics of the catalytic cycle is nearly reproduced. The atomic structures of the intermediates are suggested. In particular, the structures of nonactive "resting" intermediates are proposed.
authors.affiliation: Department of Theoretical Chemistry, Lund University, Chemical Centre, PO Box 124, S-221 00, Lund, Sweden.
authors.forename: Markus
authors.initials: M
authors.lastname: Kaukonen
mesh_terms: D002384:Catalysis; D004579:Electron Transport; D003576:Electron Transport Complex IV / Q000737:chemistry*; D007700:Kinetics; D008956:Models, Chemical; D008958:Models, Molecular; D010100:Oxygen / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D003576:Electron Transport Complex IV; D010100:Oxygen