Electronic aspects of enzymatic catalysis

✍ Scribed by Ricardo Ferreira; Marcelo A. F. Gomes

• Publisher: John Wiley and Sons
• Year: 1982
• Tongue: English
• Weight: 510 KB
• Volume: 22
• Category: Article
• ISSN: 0020-7608
• DOI: 10.1002/qua.560220306

✦ Synopsis

Abstract

Enzymes are large aperiodic structures and this hinders both ab initio molecular orbital and Bloch‐type band theory of calculations. A frontier orbital perturbation theory of catalysis is applied to enzymes. Reasons are given for proposing that the induced‐fit conformational changes, essential to enzymatic catalysis, leads to an increase in the electronic eigenvalue density at the active site, enhancing the necessary catalytic orbital perturbation.