Search for dissertations about: "Theoretical study reaction"

Showing result 1 - 5 of 116 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; Margareta R. A. Blomberg; Per E. M. Siegbahn; Martin Kaupp; [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; [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 : The cytochromes P450 are a large enzyme family that is found in all living organisms and takes part in both endogenous and exogenous metabolism. They are primarily mono-oxygenases and perform a wide range of reactions. READ MORE

  3. 3. 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; Andreas Barth; Margareta Blomberg; Leif Eriksson; [2011]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Biophysics; biofysik;

    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

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

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Per-Erik Larsson; Sten Lunell; Nessima Salhi-Benachenhou; Olle Matsson; Osvaldo Goscinski; Ian H. Williams; [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

  5. 5. Computational Studies of Enzymatic Enolization Reactions and Inhibitor Binding to a Malarial Protease

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Isabella Feierberg; Modesto Orozco; [2003]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; enzyme mechanism; enolate; molecular dynamics; empirical valence bond; glyoxalase I; ketosteroid isomerase; triosephosphate isomerase; malaria; aspartic protease; plasmepsin; linear interaction energy; drug design; Teoretisk kemi; NATURAL SCIENCES Chemistry Theoretical chemistry; NATURVETENSKAP Kemi Teoretisk kemi; Molecular Biotechnology; Molekylär bioteknik;

    Abstract : Enolate formation by proton abstraction from an sp3-hybridized carbon atom situated next to a carbonyl or carboxylate group is an abundant process in nature. Since the corresponding nonenzymatic process in water is slow and unfavorable due to high intrinsic free energy barriers and high substrate pKa s, enzymes catalyzing such reaction steps must overcome both kinetic and thermodynamic obstacles. READ MORE