High‐Accuracy Computation of Reaction Barriers in Enzymes

著者: 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 - Angewandte Chemie International Edition 2006 被引用: 270

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.