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...
| Autor: | |
|---|---|
| Tipo de documento: | Tese de doutorado |
| Estado: | Published version |
| Data de publicação: | 2018 |
| País: | España |
| Recursos: | CBUC, CESCA |
| Repositório: | TDR. Tesis Doctorales en Red |
| OAI Identifier: | oai:www.tdx.cat:10803/666175 |
| Acesso em linha: | http://hdl.handle.net/10803/666175 |
| Nível de acesso: | Acesso aberto |
| Palavra-chave: | 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 |
| _version_ | 1878731215948742656 |
|---|---|
| author | Romero Rivera, Adrian |
| author_browse | Romero Rivera, Adrian |
| author_facet | Romero Rivera, Adrian |
| author_role | author |
| collection | TDR. Tesis Doctorales en Red |
| description | 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. |
| eu_rights_str_mv | openAccess |
| format | doctoralThesis |
| id | ES_2b2bf55fb4274e866fa60dcfcffc2d44 |
| institution | CBUC, CESCA |
| instname_str | CBUC, CESCA |
| network_acronym_str | ES |
| network_name_str | España |
| oai_identifier_str | oai:www.tdx.cat:10803/666175 |
| publishDate | 2018 |
| publishDateSort | 2018 |
| publisher | Universitat de Girona |
| publisherStr | Universitat de Girona |
| reponame_str | TDR. Tesis Doctorales en Red |
| spelling | Computational studies of enzymatic and biomimetic catalysts Romero Rivera, Adrian 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 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. Els enzims són els catalitzadors més eficients que existeixen a la Natura. No obstant, en general no són capaços de catalitzar reaccions importants per a propòsits industrials. Per tant, calen ser modificats introduint mutacions en el centre actiu o en posicions llunyanes, alterant així la seva dinàmica conformacional. En aquesta tesi s'ha realitzat un anàlisi centrat en la dinàmica conformacional de diferents enzims fent servir eines computacionals. La química biomimètica cerca dissenyar nous organocatalitzadors eficients imitant la funció estructural del centre actiu de l’enzim. En aquesta tesi es presenta el mecanisme detallat pel lligand EUK-8 salen per tal de poder-ne millorar la seva activitat catalasa. L’espectroscòpia Mössbauer de 57Fe és una tècnica que proporciona informació sobre la naturalesa química dels sistemes de Ferro, respecte els estat d’espín i d’oxidació. Com que els espectres de Mössbauer no sempre són fàcils d’analitzar, el nou mètode desenvolupat ajudarà a analitzar les dades experimentals de Mössbauer i també a caracteritzar les diferents espècies de Fe. Universitat de Girona http://hdl.handle.net/10803/666175 |
| spellingShingle | Computational studies of enzymatic and biomimetic catalysts Romero Rivera, Adrian 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 |
| status_str | publishedVersion |
| title | Computational studies of enzymatic and biomimetic catalysts |
| title_full | Computational studies of enzymatic and biomimetic catalysts |
| title_fullStr | Computational studies of enzymatic and biomimetic catalysts |
| title_full_unstemmed | Computational studies of enzymatic and biomimetic catalysts |
| title_short | Computational studies of enzymatic and biomimetic catalysts |
| title_sort | Computational studies of enzymatic and biomimetic catalysts |
| topic | 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 |
| topic_facet | 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 |
| url | http://hdl.handle.net/10803/666175 |