Relativistic DFT calculations of the paramagnetic intermediates of [NiFe] hydrogenase. Implications for the enzymatic mechanism.
Stein
M
M
Max-Volmer-Institut für Biophysikalische Chemie und Biochemie, Technische Universität Berlin, Strasse des 17. Juni 135, 10623 Berlin, Germany.
van Lenthe
E
E
Baerends
E J
EJ
Lubitz
W
W
D020134:Catalytic Domain; D003901:Desulfovibrio / Q000201:enzymology; D006864:Hydrogenase / Q000737:chemistry*; D008280:Magnetics; D008958:Models, Molecular
C043296:nickel-iron hydrogenase; D006864:Hydrogenase