Theozymes and compuzymes: theoretical models for biological catalysis |
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| Authors: | Dean J Tantillo Chen Jiangang Kendall N Houk |
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| Affiliation: | Department of Chemistry and Biochemistry, University of California, 405 Hilgard Avenue, Los Angeles, CA 90095-1569, USA |
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| Abstract: | A theozyme is a theoretical enzyme constructed by computing the optimal geometry for transition-state stabilization by functional groups. It is created in order to permit quantitative assessment of catalytic function. Theozymes have been used to elucidate the role of transition-state stabilization in the mechanisms underlying enzyme- and antibody-catalyzed hydroxyepoxide cyclizations, eliminations and decarboxylations, peptide and ester hydrolyses, and pericyclic and radical reactions. The enzymes studied include orotodine monophosphate decarboxylase, HIV protease and ribonucleotide reductase. |
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| Keywords: | Abbreviations: B3LYP Becke 3-parameter hybrid DFT—HF method with Lee—Yang—Parr correlation functional DFT density functional theory HF Hartree—Fock theory HIV-PR human immunodeficiency virus type 1 protease ODCase orotidine monophosphatase decarboxylase RNR ribonucleotide reductase TSA transition-state analog |
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