title: The mechanism of the Ni-Fe hydrogenases: a quantum chemical perspective.
abstract: The catalytic cycle for the heterolytic splitting of H2 by Ni-Fe hydrogenase has been investigated in four recent quantum chemical studies. The mechanisms proposed are described and compared. Although there are clear differences in these mechanisms and in the assignments of the different states observed experimentally, there are also important points of concensus.
authors.affiliation: Department of Physics, Stockholm University, Box 6730, 113 85 Stockholm, Sweden. ps@physto.se
authors.forename: P E
authors.initials: PE
authors.lastname: Siegbahn
authors.forename: M R
authors.initials: MR
authors.lastname: Blomberg
authors.forename: M
authors.initials: M
authors.lastname: Wirstam née Pavlov
authors.forename: R H
authors.initials: RH
authors.lastname: Crabtree
mesh_terms: D006864:Hydrogenase / Q000737:chemistry* / Q000378:metabolism*; D011789:Quantum Theory
chemical_list: C043296:nickel-iron hydrogenase; D006864:Hydrogenase