Sökning: "theoretical modeling"

Visar resultat 1 - 5 av 502 avhandlingar innehållade orden theoretical modeling.

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

    Författare :Holger Noack; Margareta R. A. Blomberg; Per E. M. Siegbahn; Martin Kaupp; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; biomimetic; iron; density functional theory; intradiol; chlorination; adpic acid; diamond core; reactivity; Bio-inorganic chemistry; Bio-oorganisk kemi; Theoretical chemistry; Teoretisk kemi; kemisk fysik; Chemical Physics;

    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

  3. 2. Modeling of intra- and intermolecular potentials

    Författare :Stevica Brdarski; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; N-formylglycinamide; formamide; water dimer; quantum chemistry; molecular dynamics simulations; repulsion modeling; perturbation theory; NEMO; molecular interactions; Teoretisk kemi; kvantkemi;

    Sammanfattning : Modeling of interactions between molecules is investigated by theoretical means within the NEMO model. The model is based on a partitioning of the interaction energy at the Hartree-Fock level into first- and second-order perturbation theory. The interaction energy is given as a sum of electrostatic, induction, repulsion, and dispersion energies. LÄS MER

  4. 3. Theoretical modeling of X-ray spectroscopy of liquids

    Författare :Stepan Kashtanov; Yi Luo; Rajeev Ahujai; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; Teoretisk kemi; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : .... LÄS MER

  5. 4. Quantum Chemical Modeling of Binuclear Zinc Enzymes

    Författare :Shilu Chen; Fahmi Himo; Luca De Gioia; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Quantum Chemical Modeling; Binuclear; Zinc; Enzyme; DFT; Mechanism; Theoretical chemistry; Teoretisk kemi;

    Sammanfattning : In the present thesis, the reaction mechanisms of several di-zinc hydrolases have been explored using quantum chemical modeling of the enzyme active sites. The studied enzymes are phosphotriesterase (PTE), aminopeptidase from Aeromonas proteolytica (AAP), glyoxalase II (GlxII), and alkaline phosphatase (AP). LÄS MER

  7. 5. Modeling of voltage-gated ion channels

    Författare :Pär Bjelkmar; Erik Lindahl; Toby W. Allen; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular modeling; Molecular dynamics; Voltage-gating; Ion channels; Protein structure prediction; Chemistry; Kemi; biokemi; inriktning teoretisk kemi; Biochemistry with Emphasis on Theoretical Chemistry;

    Sammanfattning : The recent determination of several crystal structures of voltage-gated ion channels has catalyzed computational efforts of studying these remarkable molecular machines that are able to conduct ions across biological membranes at extremely high rates without compromising the ion selectivity. Starting from the open crystal structures, we have studied the gating mechanism of these channels by molecular modeling techniques. LÄS MER