Computational studies of enzymatic and biomimetic catalysts
Enzymes are the most efficient biocatalysts in Nature. However, biocatalysts in general are not capable of catalyzing reactions for industrial purposes. Hence, biocatalysts need to be engineered by introducing mutations in the active site or at distal positions in the enzyme, thereby inducing change...
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| Tipo de recurso: | tesis doctoral |
| Estado: | Versión publicada |
| Fecha de publicación: | 2018 |
| País: | España |
| Institución: | CBUC, CESCA |
| Repositorio: | TDR. Tesis Doctorales en Red |
| OAI Identifier: | oai:www.tdx.cat:10803/666175 |
| Acceso en línea: | http://hdl.handle.net/10803/666175 |
| Access Level: | acceso abierto |
| Palabra clave: | Quàntums, Teoria dels Mecánica cuántica Quantum theory Catalitzadors Catalizadores Catalysts Enzims Enzymes Enzimas Complexos biomimètics Biomimetic complexes Complejos biomiméticos Espectroscòpia Mössbauer Mössbauer spectroscopy Espectroscopia Mössbauer 544 |
| Sumario: | Enzymes are the most efficient biocatalysts in Nature. However, biocatalysts in general are not capable of catalyzing reactions for industrial purposes. Hence, biocatalysts need to be engineered by introducing mutations in the active site or at distal positions in the enzyme, thereby inducing changes in the conformational dynamics of enzymes. In this thesis an analysis of conformational dynamics of several enzymes has been developed by using computational tools for understanding how their conformational dynamics affect the enzyme function. Biomimetic chemistry seeks to design novel efficient metal-based organocatalysts mimicking the structure-function from the enzyme’s active site. In this thesis detailed mechanism pathways for EUK-8 salen ligand have been proposed through computational tools. 57Fe Mössbauer spectroscopy is a technique that provides information about the chemical nature of Iron systems, regardless of its spin and oxidation states. Since the Mössbauer spectra is not always straightforward to analyze, this new computational analysis performed will support experimental Mössbauer data for helping to characterize Fe-based systems. |
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