Search for dissertations about: "computational enzyme"

Showing result 1 - 5 of 79 swedish dissertations containing the words computational enzyme.

  2. 1. Transaminase Biocatalysis: Applications and Fundamental Studies

    Author : Federica Ruggieri; Per Berglund; Mariarita Bertoldi; KTH; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; biocatalysis; enzymatic cascade; transaminase; amine; racemization; PLP; enzyme engineering; Chromobacterium violaceum; protein stability; enzyme stability; molecular dynamics; structural biology; enzyme technology; chiral amines; kinetic resolution; Bioteknologi; Biotechnology;

    Abstract : Biocatalysis is the branch of science at the intersection between chemistry and biology and specifcally dedicated to the application of natural evolvable catalysts, i.e. enzymes, in human-designed chemical processes. Among the array of promising biocatalysts, transaminases (EC 2. READ MORE

  4. 2. Theoretical modeling of metal- and enzyme catalyzed transformations

    Author : Jonas Nyhlén; Jan-Erling Bäckvall; Timofei Privalov; Walter Thiel; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; density functinal theory; computational chemistry; directed evolution; enzyme; mechanistic studies; catalysis; ruthenium; hydrogen transfer; racemization; artificial photosynthesis; frustrated lewis pairs; hydrogen storage; Organic chemistry; Organisk kemi; organisk kemi; Organic Chemistry;

    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

  5. 3. Enzyme Cold Adaptation through Evolution of Protein Flexibility

    Author : Jaka Sočan; Johan Åqvist; Hugo Gutiérrez-de-Terán; Janez Mavri; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; EVB; Empirical valence bond method; Pancreatic elastase; α-amylase; Enzyme catalysis; Enzyme evolution; Cold adaptation; Temperature dependence of catalytic rates; Psychrophilic enzyme; Molekylär biovetenskap; Molecular Life Sciences;

    Abstract : What lives, evolves. Macromolecular catalysis is a process, central to both evolutionary and metabolic aspect of life, as it provides a systematic bias favouring certain chemical processes. READ MORE

  6. 4. Experimental and computational exploration of enzyme sequence space

    Author : Elzbieta Rembeza; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; high-throughput-screening; protein annotation; enzyme discovery; enzyme sequence space; oxidases;

    Abstract : Millions of enzymes with desirable features or new exciting activities can be found in organisms occupying diverse niches all around the earth. However, enzyme studies tend to be biased towards characterisation of representatives from eukaryotes, model organisms, or disease-causing bacteria. READ MORE

  7. 5. Computational modelling of enzyme selectivity

    Author : Paul Bauer; Shina Caroline Lynn Kamerlin; Mikael Widersten; Kenneth Ruud; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; enantiomer; epoxide hydrolase; chiral catalysis; empirical valence bond approach; method development; Biokemi; Biochemistry;

    Abstract : Enantioselective reactions are one of the ways to produce pure chiral compounds. Understanding the basis of this selectivity makes it possible to guide enzyme design towards more efficient catalysts. READ MORE