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Copper(I)-catalyzed synthesis of azoles. DFT study predicts unprecedented reactivity and intermediates.
Huisgen's 1,3-dipolar cycloadditions become nonconcerted when copper(I) acetylides react with azides and nitrile oxides, providing ready access to 1,4-disubstituted 1,2,3-triazoles andExpand
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The quantum chemical cluster approach for modeling enzyme reactions
This Overview describes the general concepts behind the quantum chemical cluster approach for modeling enzyme active sites and reaction mechanisms. First, the underlying density functional electronicExpand
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Quantum chemical studies of radical-containing enzymes.
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Catalytic mechanism of glyoxalase I: a theoretical study.
  • F. Himo, P. Siegbahn
  • Chemistry, Medicine
  • Journal of the American Chemical Society
  • 2 October 2001
Hybrid density functional theory is used to study the catalytic mechanism of human glyoxalase I (GlxI). This zinc enzyme catalyzes the conversion of the hemithioacetal of toxic methylglyoxal andExpand
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Cofactor mobility determines reaction outcome in the IMPDH/GMPR (β/α)8 barrel enzymes
IMP dehydrogenase (IMPDH) and GMP reductase (GMPR) belong to the same structural family, share a common set of catalytic residues and bind the same ligands. The structural and mechanistic featuresExpand
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A quantum chemical study of the ω-transaminase reaction mechanism.
ω-Transaminases are valuable tools in biocatalysis due to their stereospecificity and their broad substrate range. In the present study, the reaction mechanism of Chromobacterium violaceumExpand
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Recent developments of the quantum chemical cluster approach for modeling enzyme reactions
  • P. Siegbahn, F. Himo
  • Chemistry, Medicine
  • JBIC Journal of Biological Inorganic Chemistry
  • 13 May 2009
The quantum chemical cluster approach for modeling enzyme reactions is reviewed. Recent applications have used cluster models much larger than before which have given new modeling insights. OneExpand
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Quantum chemical modeling of enzyme active sites and reaction mechanisms
Density functional methods, in particular the B3LYP functional, together with the explosive enhancement of computational power, have in the last 5 years or so made it possible to model enzyme activeExpand
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Hydrogen Atom Transfer in Ribonucleotide Reductase (RNR)
The communication between the cysteine, Cys439, at the substrate site and the tyrosyl radical, Tyr122, in ribonucleotide reductase is studied by quantum chemical models at the DFT-B3LYP level. RecentExpand
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Theoretical study of the phosphotriesterase reaction mechanism.
Phosphotriesterase (PTE) is a binuclear zinc enzyme that catalyzes the hydrolysis of extremely toxic organophosphate triesters. In the present work, we have investigated the reaction mechanism of PTEExpand
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