High‐Accuracy Computation of Reaction Barriers in Enzymes
Claeyssens, Frederik
, Harvey, Jeremy N. , Manby, Frederick R., Mata, Ricardo A. , Mulholland, Adrian J. , Ranaghan, Kara E. , Schütz, Martin, Thiel, Stephan , Thiel, Walter and Werner, Hans‐Joachim
(2006)
High‐Accuracy Computation of Reaction Barriers in Enzymes.
Angewandte Chemie International Edition 45 (41), pp. 6856-6859.
Date of publication of this fulltext: 19 Dec 2024 14:43
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| Item type | Article | ||||
| Journal or Publication Title | Angewandte Chemie International Edition | ||||
| Publisher: | WILEY-V C H VERLAG GMBH | ||||
|---|---|---|---|---|---|
| Place of Publication: | WEINHEIM | ||||
| Volume: | 45 | ||||
| Number of Issue or Book Chapter: | 41 | ||||
| Page Range: | pp. 6856-6859 | ||||
| Date | 2006 | ||||
| Institutions | Chemistry and Pharmacy > Institut für Physikalische und Theoretische Chemie > Research Group Theoretical Chemistry > Prof. Dr. Martin Schütz | ||||
| Identification Number |
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| Keywords | PARA-HYDROXYBENZOATE HYDROXYLASE; TRANSITION-STATE STABILIZATION; ELECTRON CORRELATION METHODS; CHORISMATE MUTASE REACTION; TRIPLES CORRECTION T; COMPUTER-SIMULATIONS; MOLECULAR-DYNAMICS; CATALYSIS; ab initio calculations; enzyme catalysis; QM/MM calculations; reaction mechanisms; transition-state theory | ||||
| Dewey Decimal Classification | 500 Science > 540 Chemistry & allied sciences | ||||
| Status | Published | ||||
| Refereed | Yes, this version has been refereed | ||||
| Created at the University of Regensburg | Yes | ||||
| Item ID | 70205 |
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