Quantum chemical modeling of enzymatic reactions : applications to the tautomerase superfamily
In this thesis, quantum chemical methods are used to investigate enzymatic reaction mechanisms. The Density functional theory, in particular the hybrid B3LYP functional, is used to model two enzymes belonging to the tautomerase superfamily; 4-Oxalocrotonate Tautomerase (4-OT) and cis-Chloroacrylic A...
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| Format: | Others |
| Language: | English |
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KTH, Teoretisk kemi
2008
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| Online Access: | http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-4702 http://nbn-resolving.de/urn:isbn:978-91-7178-933-4 |