Search for dissertations about: "B3LYP density functional"

Showing result 1 - 5 of 26 swedish dissertations containing the words B3LYP density functional.

  2. 1. Challenges in Enzyme Catalysis - Photosystem II and Orotidine Decarboxylase : A Density Functional Theory Treatment

    Author : Marcus Lundberg; Margareta Blomberg; Per Siegbahn; Jeremy Harvey; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; photosystem II; oxyl radical; manganese systems; orotidine decarboxylase; reaction mechanism; density functional theory; Quantum chemistry; Kvantkemi;

    Abstract : Possibly the most fascinating biochemical mechanism remaining to be solved is the formation of oxygen from water in photosystem II. This is a critical part of the photosynthetic reaction that makes solar energy accessible to living organisms. READ MORE

  4. 2. Redox Reactions of NO and O2 in Iron Enzymes : A Density Functional Theory Study

    Author : Mattias Blomberg; Per Siegbahn; Adrian Mulholland; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; enzyme catalysis; redox reactions; cytochrome oxidase; nitric oxide reductase; hyponitrous acid anhydride; peroxynitrite; myoglobin; prostaglandin synthase; PGHS; NO; N2O; O2; CO; Chemical physics; Kemisk fysik;

    Abstract : In the present thesis the density functional B3LYP has been used to study reactions of NO and O2 in redox active enzymes.Reduction of nitric oxide (NO) to nitrous oxide (N2O) is an important part in the bacterial energy conservation (denitrification). READ MORE

  5. 3. Quantum Chemical Cluster Modeling of Enzymatic Reactions

    Author : Rongzhen Liao; Fahmi Himo; Robert Deeth; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; cluster approach; density functional theory; B3LYP; enzyme; mechanism; dinuclear; trinuclear; zinc; tungsten; hydrolysis; decarboxylation; formaldehyde oxidation; hydration; methyl transfer; Quantum chemistry; Kvantkemi; organisk kemi; Organic Chemistry;

    Abstract : The Quantum chemical cluster approach has been shown to be quite powerful and efficient in the modeling of enzyme active sites and reaction mechanisms. In this thesis, the reaction mechanisms of several enzymes have been investigated using the hybrid density functional B3LYP. READ MORE

  6. 4. Quantum Chemical Modeling of Asymmetric Enzymatic Reactions

    Author : Maria E. S. Lind; Fahmi Professor; Rajeev Prabhakar; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; biocatalysis; enantioselectivity; density functional theory; B3LYP; enzyme; hydrolysis; decarboxylation; Organic Chemistry; organisk kemi;

    Abstract : Computational methods are very useful tools in the study of enzymatic reactions, as they can provide a detailed understanding of reaction mechanisms and the sources of various selectivities. In this thesis, density functional theory has been employed to examine four different enzymes of potential importance for biocatalytic applications. READ MORE

  7. 5. Quantum Chemical Studies of Enzymatic Reaction Mechanisms

    Author : Bianca Manta; Fahmi Himo; Lubomir Rulisek; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; density functional theory; B3LYP; enzyme; cluster approach; mechanism; zinc; manganese; cytosine deaminase; ω-transaminase; dinitrogenase reductase-activating glycohydrolase; dual substrate recognition; organisk kemi; Organic Chemistry;

    Abstract : Computer modeling of enzymes is a valuable complement to experiments. Quantum chemical studies of enzymatic reactions can provide a detailed description of the reaction mechanism and elucidate the roles of various residues in the active site. READ MORE