Search for dissertations about: "Theoretical study reaction"

Showing result 1 - 5 of 106 swedish dissertations containing the words Theoretical study reaction.

  1. 1. Biomimetic Iron Complexes involved in Oxygenation and Chlorination A Theoretical Study

    University dissertation from Stockholm : Department of Physics, Stockholm University

    Author : Holger Noack; Stockholms universitet.; [2010]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; biomimetic; iron; density functional theory; intradiol; chlorination; adpic acid; diamond core; reactivity; NATURAL SCIENCES Chemistry Inorganic chemistry Bio-inorganic chemistry; NATURVETENSKAP Kemi Oorganisk kemi Bio-oorganisk kemi; NATURAL SCIENCES Chemistry Theoretical chemistry; NATURVETENSKAP Kemi Teoretisk kemi; Chemical Physics; kemisk fysik;

    Abstract : Biomimetic chemistry is directed towards the simulation of enzymatic reactivity with synthetic analogues. In this thesis a quantum chemical method has been employed to study the mechanism of highly reactive iron-oxo complexes involved in oxygenation and chlorination of organic substrates. READ MORE

  2. 2. Theoretical Studies of Cytochrome P450

    University dissertation from Department of Theoretical Chemistry, Lund University

    Author : Patrik Rydberg; Lunds universitet.; Lund University.; [2007]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; Proteins; enzymology; Proteiner; enzymologi; Theoretical chemistry; transition-state force field; peroxidase; theoretical chemistry; molecular dynamics; density functional theory; cytochrome P450; porphyrin; haem; heme; kvantkemi; Teoretisk kemi;

    Abstract : Popular Abstract in Swedish Cytokrom P450 är en stor enzymfamilj som finns i alla levande organismer och tar del i både endogen och exogen metabolism. De är primärt mono-oxygenaser och utför en stor mängd reaktioner. READ MORE

  3. 3. Reaction mechanism of metalloenzymes studied by theoretical methods

    University dissertation from Lund University, Faculty of Science, Department of Chemistry, Division of Theoretical Chemistry

    Author : Geng Dong; Lunds universitet.; Lund University.; [2018-05]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Metalloenzymes; Reaction mechanism; QM MM; DFT; DMRG; CAS-srDFT; Big-QM; QTCP;

    Abstract : Metalloenzymes are proteins that contain one or more metal ions bound to protein. They constitute about one-third of all enzymes known so far and they often perform hard chemical reactions involving small substrates, like H2 and N2. In our research, we focus on those metal ions that are located in the active sites and perform redox reactions, i.e. READ MORE

  4. 4. The Beauty of the Bitter Devils A Theoretical Study on Phosphate Molecules

    University dissertation from Stockholm : Department of Biochemistry and Biophysics, Stockholm University

    Author : Maria Rudbeck; Stockholms universitet.; [2011]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; biofysik; Biophysics;

    Abstract : Phosphate transfer reactions are catalyzed by a large number of enzymes comprising kinases, mutases and phosphatases. These enzymes play a fundamental role in controlling numerous life processes and it is therefore important to understand the origin of their potent catalytic power. An example is the Ca2+-ATPase. READ MORE

  5. 5. Modelling Chemical Reactions Theoretical Investigations of Organic Rearrangement Reactions

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Per-Erik Larsson; Uppsala universitet.; [2003]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Quantum chemistry; Kvantkemi; NATURAL SCIENCES Chemistry Theoretical chemistry Quantum chemistry; NATURVETENSKAP Kemi Teoretisk kemi Kvantkemi; Quantum Chemistry; Kvantkemi;

    Abstract : Chemical reactions are ubiquitous and very important for life and many other processes taking place on earth. In both theoretical and experimental studies of reactivity a transition state is often used to rationalise the outcome of such studies. READ MORE