High‐Accuracy Computation of Reaction Barriers in Enzymes
Angewandte Chemie International Edition2006Vol. 45(41), pp. 6856–6859
Citations Over TimeTop 1% of 2006 papers
Frederik Claeyssens, Jeremy N. Harvey, Frederick R. Manby, Ricardo A. Mata, Adrian J. Mulholland, Kara E. Ranaghan, Martin Schütz, Stephan Thiel, Walter Thiel, Hans‐Joachim Werner
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.
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