Reduction of α,β-Unsaturated Ketones by Old Yellow Enzymes: Mechanistic Insights from Quantum Mechanics/Molecular Mechanics Calculations

Journal of the American Chemical Society

Volumn 137, Issue 46, 2015, Pages 14733-14742

  Lonsdale, Richard ^a,b   Reetz, Manfred T ^a,b  

^a MAX PLANCK INSTITUT FÜR KOHLENFORSCHUNG   (Germany)

^b PHILIPPS UNIVERSITY MARBURG   (Germany)

Author keywords

[No Author keywords available]

Indexed keywords

AMINO ACIDS; BACTERIOLOGY; ENANTIOSELECTIVITY; ENZYMES; HYDRIDES; KETONES; MECHANICS; MOLECULAR MODELING; QUANTUM THEORY; SUBSTRATES;

2 CYCLOHEXEN 1 ONES; HIGH ENANTIOSELECTIVITY; HISTIDINE RESIDUES; OLD YELLOW ENZYMES; QUANTUM MECHANICS/MOLECULAR MECHANICS; REACTION PATHWAYS; STRUCTURAL DETAILS; UNSATURATED KETONES;

REDUCTION;

2 CYCLOHEXENONE; HISTIDINE; KETONE; REDUCED NICOTINAMIDE ADENINE DINUCLEOTIDE PHOSPHATE DEHYDROGENASE; ENZYME;

ARTICLE; BACILLUS SUBTILIS; CALCULATION; CHEMICAL BOND; CRYSTAL STRUCTURE; ENANTIOSELECTIVITY; HYDROGEN BOND; MOLECULAR DYNAMICS; MOLECULAR MECHANICS; POLARIZATION; PROTON TRANSPORT; QUANTUM MECHANICS; REACTION ANALYSIS; STEREOCHEMISTRY; CHEMISTRY; ENZYMOLOGY; OXIDATION REDUCTION REACTION; QUANTUM THEORY;

BACILLUS SUBTILIS; ENZYMES; KETONES; MOLECULAR DYNAMICS SIMULATION; OXIDATION-REDUCTION; QUANTUM THEORY;

EID: 84948823092     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/jacs.5b08687     Document Type: Article

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