Search for dissertations about: "Theoretical study reaction"

Showing result 21 - 25 of 146 swedish dissertations containing the words Theoretical study reaction.

  2. 21. Manganese and Iron Heterodimers and Homodimers in Enzymes : Insights from Density Functional Theory

    Author : Katarina Roos; Per Siegbahn; Margareta R. A. Blomberg; Frank Neese; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Ribonucleotide reductase; manganese; iron; density functional theory; kemisk fysik; Chemical Physics;

    Abstract : The enzyme ribonucleotide reductase (RNR) catalyzes the reduction of ribonucleotides to deoxyribonucleotides, the building blocks of DNA, and is essential for all organisms. Canonical class I RNR R2 proteins use a diiron cofactor to generate a tyrosyl radical, which is required for catalysis. READ MORE

  4. 22. Cubic Response Theory and the Electromagnetic Properties of Ground and Excited States

    Author : Dan Jonsson; Aage E. Hansen; Linköpings universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES;

    Abstract : This thesis is devoted to the study of analytical response theory up to third order and its application to electromagnetic properties of ground and excited states. Computationally tractable expressions for the cubic response function for SCF and MCSCF wave functions have been derived and implemented in a computer code. READ MORE

  5. 23. Quantum Chemical Exploration of Nitriles in Prebiotic Chemistry and Astrobiology

    Author : Hilda Sandström; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; metadynamics; astrochemistry; iminoacetonitrile; hydrogen cyanide; acrylonitrile; azotosome; Titan;

    Abstract : The Universe hosts countless different chemical environments, such as planets, moons, comets and the interstellar medium. The diverse pressures, temperatures and chemical compositions of these environments make a wide variety of processes possible. READ MORE

  6. 24. Computational Studies of Metalloenzymes

    Author : Magne Torbjörnsson; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Metalloenzymes; QM MM; DFT;

    Abstract : Enzymes are involved in most reactions in nature. They are important both for the understanding of biological life and for reactions of industrial interest, e.g. in the production of artificial fertilizers, the production of biomass or biofuels. READ MORE

  7. 25. Extending the Reach of Computational Approaches to Model Enzyme Catalysis

    Author : Beat Anton Amrein; Shina Caroline Lynn Kamerlin; Adrian Mulholland; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; epoxide hydrolase; enantioselectivity; regioselectivity; enantioconvergence; biocatalysis; empirical valence bond; computational directed evolution;

    Abstract : Recent years have seen tremendous developments in methods for computational modeling of (bio-) molecular systems. Ever larger reactive systems are being studied with high accuracy approaches, and high-level QM/MM calculations are being routinely performed. READ MORE