Theozymes and compuzymes: theoretical models for biological catalysis.

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.