Search for dissertations about: "theoretical modelling"

Showing result 1 - 5 of 336 swedish dissertations containing the words theoretical modelling.

  1. 1. Theoretical studies of porphyrin proteins

    University dissertation from Emma Sigfridsson, Department of theoretical Chemistry, Chemical Centre

    Author : Emma Sigfridsson; Lunds universitet.; Lund University.; [2001]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular mechanics; quantum chemical calculations; electrostatic potential charges; atomic charges; ferrochelatase; cytochrome; myoglobin; Porphyrin; haem; QM MM; reorganisation energy; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi;

    Abstract : Popular Abstract in Swedish Hemoglobin, det protein som transporterar syre i blodet är förmodligen det mest välkända proteinet. Det är ett av många exempel på porfyrinproteiner, dvs. proteiner med en porfyrinring i det aktiva centrat. Porfyrinen kan binda en metalljon i mitten av ringen. READ MORE

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

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Per-Erik Larsson; Uppsala universitet.; [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

  3. 3. Electrostatic Interactions In and Between Biomolecules

    University dissertation from Theoretical Chemistry, Lund University

    Author : Mikael Lund; Lunds universitet.; Lund University.; [2006]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Theoretical chemistry; quantum chemistry; Fysikalisk kemi; Physical chemistry; Protein-protein interactions; Molecular modelling; Proton binding; Protein electrostatics; Monte Carlo simulation; Charge regulation; Teoretisk kemi; kvantkemi;

    Abstract : Popular Abstract in Swedish Elektrostatiske vekselvirkninger mellem biomolekyler er vigtige, ikke bare i biologiske systemer, men også i flere tekniske sammenhænge. I denne afhandling studereres en række forskellige egenskaber, relevant for særligt proteiner. READ MORE

  4. 4. Modelling organometallic reactions : a quantum chemical study of some oxidative addition reactions

    University dissertation from Stockholm : Stockholm University

    Author : Mats Svensson; Stockholms universitet.; [1994]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Kvantkemi;

    Abstract : .... READ MORE

  5. 5. Assessing self-association of intrinsically disordered proteins by coarse-grained simulaitons and SAXS

    University dissertation from Lund University (Media-Tryck)

    Author : Ellen Rieloff; Lunds universitet.; Lund University.; [2019-03]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Intrinsically disordered proteins; Self-association; Coarse-grained modelling; Monte Carlo simulations; Small-angle X-ray scattering SAXS ; statherin;

    Abstract : This research investigates the behavior of intrinsically disordered proteins (IDPs) in solution, especially the self-associating saliva protein Statherin, by a combined computational and experimental approach. For the computational part, a bead necklace model previously parameterised for Histatin 5 was used. READ MORE