Computational modeling of the direct hydride transfer mechanism for the MAO catalyzed oxidation of phenethylamine and benzylamine: ONIOM (QM/QM) calculations

Journal of Neural Transmission

Volumn 120, Issue 6, 2013, Pages 937-945

  Akyüz, Mehmet Ali ^a   Erdem, Safiye Saǧ ^a  

^a MARMARA UNIVERSITY   (Turkey)

Author keywords

Dispersion corrected DFT; Enzyme mechanism; Enzyme modeling; Flavoenzymes; Hydride transfer

Indexed keywords

AMINE OXIDASE (FLAVIN CONTAINING) ISOENZYME A; AMINE OXIDASE (FLAVIN CONTAINING) ISOENZYME B; BENZYLAMINE; PHENETHYLAMINE;

ARTICLE; BIOCATALYSIS; CALCULATION; COMPUTER MODEL; DENSITY FUNCTIONAL THEORY; ENZYME ACTIVATION; ENZYME ACTIVE SITE; ENZYME METABOLISM; MOLECULAR MECHANICS; PRIORITY JOURNAL; QUANTUM CHEMISTRY; QUANTUM MECHANICS;

ANIMALS; BENZYLAMINES; CATALYTIC DOMAIN; COMPUTER SIMULATION; HUMANS; MODELS, CHEMICAL; MOLECULAR DYNAMICS SIMULATION; MONOAMINE OXIDASE; OXIDATION-REDUCTION; PHENETHYLAMINES;

EID: 84878728510     PISSN: 03009564     EISSN: 14351463     Source Type: Journal    
DOI: 10.1007/s00702-013-1027-8     Document Type: Article

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