Search for dissertations about: "Computational enzymology"

Found 5 swedish dissertations containing the words Computational enzymology.

  2. 1. Computational Modeling of the Structure, Function and Dynamics of Biomolecular Systems

    Author : Yashraj Kulkarni; Shina Kamerlin; Markus Meuwly; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular Dynamics; Empirical Valence Bond; Enzyme Catalysis; Amyloid Beta; Aβ; Triosephosphate Isomerase; TIM; Computational Biochemistry; Computational Enzymology; Biokemi; Biochemistry;

    Abstract : Proteins are a structurally diverse and functionally versatile class of biomolecules. They perform a variety of life-sustaining biological processes with utmost efficiency. A profound understanding of protein function requires knowledge of its structure. READ MORE

  4. 2. Computational Modeling of the Mechanisms and Selectivity of Organophosphate Hydrolases

    Author : Miha Purg; Shina C. Lynn Kamerlin; Iñaki Tuñón; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Organophosphate Hydrolase; Computational enzymology; MPH; DFPase; PON1; Empirical Valence Bond; EVB;

    Abstract : Computational modeling is becoming an increasingly integral part of (bio)chemistry, providing a powerful complementary view into the dynamics, binding, and reactivity of biochemical systems. In particular, molecular simulations based on multiscale models are now regularly employed in studies of enzymatic reactions, offering invaluable mechanistic insight through the lens of molecular energy landscapes. READ MORE

  5. 3. Enantioselective Binding of Designed Propranolol Analogues to the Cellobiohydrolase Cel7A

    Author : Alexandra Fagerström; Centrum för analys och syntes; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Strukturkemi; Structure chemistry; enzymologi; Proteiner; enzymology; Proteins; Naturvetenskap; Natural science; capillary electrophoresis; chiral recognition; enantiomeric selectivity; cellobiohydrolase Cel7A; propranolol; Organic chemistry; Organisk kemi;

    Abstract : This thesis describes the affinity and enantiomeric selectivity of the cellobiohydrolase Cel7A (isolated from Hypocrea jercorina). The chiral recognition of the enzyme has been studied with respect to amino alcohols and new ligands have been designed, based on the structure of the common ?-blocker propranolol. READ MORE

  6. 4. An Investigation of Peroxidase Activity in Biomimetic and Biological Systems

    Author : Ekaterina Ryabova; Kemiska institutionen; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; metabolism; Metabolism; enzymologi; Proteiner; enzymology; Proteins; hemoglobin; catalysis; peptide; peroxidase; protoporphyrin IX; Biokemi; Biochemistry;

    Abstract : In order to create a heme environment which permits biomimicry of heme-containing plant peroxidases and investigate the role played by the vinyl side chains of the porphyrin ring on the stability and, possibly, catalytic activity of model compounds, a number of new synthetic microperoxidases -– hemin-6(7)-gly-his methyl ester (HGH) and hemin-6(7)-gly-gly-his methyl ester (HGGH) and hemin-6,7-bis(gly-gly-his methyl ester) (H2GGH) as well as mesohemin-6(7)-gly-gly-his methyl ester (MGGH) and deuterohemin-6(7)-gly-gly-his methyl ester (DGGH) have been prepared by condensation of a peptide residue with the propionic side chains of hemin, mesohemin and deuterohemin, respectively. Reactivity studies towards different organic and inorganic substrates showed that not only five- but also six-coordinate hemin peptide complexes catalyze the oxidation of substrates by H2O2. READ MORE

  7. 5. Towards Classification and Functional Description of Enzymes: A case study of feruloyl esterases

    Author : Gupta Udatha; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; descriptors; enzyme immobilization; catalytic triad; pharmacophore; enzyme promiscuity; functional classification; molecular docking; feruloyl esterases; protein evolution; structure-function relationship;

    Abstract : The prediction of enzyme functionality from sequence or structure data remains a challenging task that can be best addressed by studying the structure-function relationships determined from previously available information. This thesis work was focused on developing a reliable classification and functional description for the feruloyl esterase (FAE) enzyme family, whose members’ possess both structural and catalytic promiscuity. READ MORE