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Theozymes and compuzymes: theoretical models for biological catalysis

Authors
Journal
Current Opinion in Chemical Biology
1367-5931
Publisher
Elsevier
Publication Date
Volume
2
Issue
6
Identifiers
DOI: 10.1016/s1367-5931(98)80112-9
Disciplines
  • Biology
  • Computer Science
  • Mathematics

Abstract

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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