Sökning: "theoretical study"

Visar resultat 1 - 5 av 4207 avhandlingar innehållade orden theoretical study.

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

    Detta är en avhandling från Stockholm : Department of Physics, Stockholm University

    Författare :Holger Noack; Stockholms universitet.; [2010]
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  2. 2. Theoretical Studies of Cytochrome P450

    Detta är en avhandling från Department of Theoretical Chemistry, Lund University

    Författare :Patrik Rydberg; Lund University.; Lunds universitet.; [2007]
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  3. 3. Theoretical studies of protein-ligand binding

    Detta är en avhandling från Lund University (Media-Tryck)

    Författare :Majda Misini Ignjatovic; Lund University.; Lunds universitet.; [2019-06-05]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Protein-ligand binding; MD; GIST; GCMC; FEP; Solvation; Entropy; Water; QM MM-FEP; Protein-ligand binding; MD; GIST; GCMC; FEP; Solvation; Entropy; Water; QM MM-FEP;

    Sammanfattning : Understanding how drugs work is of great importance, since it can facilitate drug discovery, both time- and costwise. At the same time, it is important to have methods that can help predict how well does a potential drug molecule bind to its target. Computational methods can in many ways contribute to drug design process. LÄS MER

  4. 4. The effect of core-valence correlation on transition metal clusters and surfaces : a theoretical study

    Detta är en avhandling från Stockholm : Stockholm University

    Författare :Hans Åkeby; Stockholms universitet.; [1992]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : Ten studies, using the methods of quantum chemistry to study transition metal clusters and surfaces, are presented. The effect of including correlation between the core and valence-electrons are studied, both with an approximative operator and with the core-electrons explicitly correlated. LÄS MER

  5. 5. Thermal Expansion and Local Environment Effects in Ferromagnetic Iron-Based Alloys A Theoretical Study

    Detta är en avhandling från Linköping : Linköping University Electronic Press

    Författare :François Liot; Linköpings universitet.; Linköpings universitet.; [2009]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES; NATURVETENSKAP;

    Sammanfattning : The Nobel Prize for Physics 1920 was awarded to C.-E. Guillaume for his discovery of properties of nickel steels. He had previously observed that certain iron-nickel alloys exhibit the Invar effect i. LÄS MER