High‐Accuracy Computation of Reaction Barriers in Enzymes

Abstract

Modeling enzyme catalysis: High-level ab initio QM/MM calculations yield activation enthalpies and free energies for chorismate mutase and para-hydroxybenzoate hydroxylase that are in excellent agreement with experimental results. Enzyme reactivity is described quantitatively by transition-state theory. Supporting information for this article is available on the WWW under http://www.wiley-vch.de/contents/jc_2002/2006/z602711_s.pdf or from the author. Please note: The publisher is not responsible for the content or functionality of any supporting information supplied by the authors. Any queries (other than missing content) should be directed to the corresponding author for the article.