Magnetic properties of [FeFe]-hydrogenases: A theoretical investigation based on extended QM and QM/MM models of the H-cluster and its surroundings

European Journal of Inorganic Chemistry

Volumn , Issue 7, 2011, Pages 1043-1049

  Greco, Claudio ^a   Silakov, Alexey ^b   Bruschi, Maurizio ^a   Ryde, Ulf ^c   De Gioia, Luca ^a   Lubitz, Wolfgang ^b  

^a UNIVERSITY OF MILANO BICOCCA   (Italy)

^b MAX PLANCK INSTITUTE FOR CHEMICAL ENERGY CONVERSION   (Germany)

^c CHEMICAL CENTER   (Sweden)

Author keywords

Computer chemistry; Density functional calculations; Enzymes; EPR parameters calculation; Hydrogen; Hydrogenases; Magnetic properties; Quantum mechanics

Indexed keywords

DENSITY FUNCTIONAL THEORY; ENZYMES; HYDROGEN; HYDROGEN BONDS; IRON COMPOUNDS; MAGNETIC PROPERTIES; MOLECULES; SULFUR COMPOUNDS;

COMPUTER CHEMISTRY; DENSITY-FUNCTIONAL CALCULATIONS; EPR PARAMETER CALCULATION; EPR PARAMETERS; H-CLUSTER; HYDROGENASES; MM* MODEL; PARAMETER CALCULATION; THEORETICAL INVESTIGATIONS; [FEFE]HYDROGENASES;

QUANTUM THEORY;

EID: 79951872903     PISSN: 14341948     EISSN: 10990682     Source Type: Journal    
DOI: 10.1002/ejic.201001058     Document Type: Article

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