Search for dissertations about: "enzyme modeling"
Showing result 1 - 5 of 91 swedish dissertations containing the words enzyme modeling.
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1. Theoretical modeling of metal- and enzyme catalyzed transformations
Abstract : This thesis is focused on describing and predicting catalytic reactions. The major part of the work is based on density functional theory (DFT). In some cases where the size of the investigated system precluded the use of more accurate methods molecular dynamics was employed. READ MORE
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2. Quantum Chemical Modeling of Binuclear Zinc Enzymes
Abstract : In the present thesis, the reaction mechanisms of several di-zinc hydrolases have been explored using quantum chemical modeling of the enzyme active sites. The studied enzymes are phosphotriesterase (PTE), aminopeptidase from Aeromonas proteolytica (AAP), glyoxalase II (GlxII), and alkaline phosphatase (AP). READ MORE
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3. Immobilization of feruloyl esterases in mesoporous silica
Abstract : Feruloyl esterases are a class of enzymes that can be used as biocatalysts for the modification of bioactive hydroxycinnamic acids. In industry, enzyme immobilization is often necessary to stabilize the enzymes and to allow their reuse. READ MORE
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4. Quantum Chemical Cluster Modeling of Enzymatic Reactions
Abstract : The Quantum chemical cluster approach has been shown to be quite powerful and efficient in the modeling of enzyme active sites and reaction mechanisms. In this thesis, the reaction mechanisms of several enzymes have been investigated using the hybrid density functional B3LYP. READ MORE
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5. Quantum Chemical Modeling of Asymmetric Enzymatic Reactions
Abstract : Computational methods are very useful tools in the study of enzymatic reactions, as they can provide a detailed understanding of reaction mechanisms and the sources of various selectivities. In this thesis, density functional theory has been employed to examine four different enzymes of potential importance for biocatalytic applications. READ MORE