Search for dissertations about: "NMR simulations"

Showing result 16 - 20 of 74 swedish dissertations containing the words NMR simulations.

  2. 16. Structure, dynamics and interactions of biomolecules : Investigations by NMR spectroscopy and computational methods

    Author : Jens Landström; Göran Widmalm; Pedro Nieto; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NMR spectroscopy; MD simulation; carbohydrate synthesis; protein-ligand interaction; glycosyltransferase; Chemistry; Kemi; organisk kemi; Organic Chemistry;

    Abstract : In this thesis, the structure, dynamics and interactions of proteins and carbohydrates are investigated using mainly NMR spectroscopy and computer simulations. Oligosaccharides representing a Salmonella O-antigen have been synthesized and their dynamic behavior and interaction with the bacteriophage P22 tail-spike protein have been studied by NMR spectroscopy, MD and docking simulations. READ MORE

  4. 17. Small Molecule Diffusion in Spherulitic Polyethylene : Experimental Results and Simulations

    Author : Alessandro Mattozzi; Ulf W. Gedde; Alan H. Windle; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; diffusion; polyethylene; poly ethylene-co-octene ; free volume; morphology; intermediate phase; spherulite; Monte Carlo simulation; Polymer chemistry; Polymerkemi;

    Abstract : The diffusion of small-molecule penetrants in polyethylene is hindered by impenetrable crystals and by the segmental constraints imposed by the crystals on the penetrable phase. Liquid and vapour n-hexane sorption/desorption measurements were performed on metallocene catalyzed homogenous poly(ethylene-co-octene)s. READ MORE

  5. 18. Solid-State NMR Characterization of Lipid Membranes

    Author : Vasco Castro; Arnold Maliniak; Göran Lindblom; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Solid-State NMR; Membranes; Lipids; Glycolipids; Local Anesthetics; Hydration; Physical chemistry; Fysikalisk kemi; Physical Chemistry; fysikalisk kemi;

    Abstract : This thesis deals with the study of lipid bilayer systems by solid-state nuclear magnetic resonance. Two-dimensional 1H-13C separated local field experiments under magic-angle spinning were employed to investigate structural and dynamical modifications of cell membranes, resulting from the addition of compounds with some biological relevance. READ MORE

  6. 19. On the mechanism of Urea-induced protein denaturation

    Author : Matteus Lindgren; Per-Olof Westlund; Arnold Maliniak; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Chemical denaturation; Protein unfolding; urea; MD simulations; NMR spectroscopy; Biophysical chemistry; Biofysikalisk kemi; fysikalisk kemi; Physical Chemistry;

    Abstract : It is well known that folded proteins in water are destabilized by the addition of urea. When a protein loses its ability to perform its biological activity due to a change in its structure, it is said to denaturate. READ MORE

  7. 20. Investigation of Water Mobility using Diffusion-Sensitive MRI: The Role of q-Space Imaging, High b-Values and Diffusion Time

    Author : Jimmy Lätt; Lund Medicinsk strålningsfysik; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; MRI; kurtosis; high b-value; diffusion; diffusion time; NMR; q-space;

    Abstract : Nuclear magnetic resonance (NMR) diffusometry provides important information about molecular motion on a microscopic scale. The advantage of NMR diffusometry is its ability to characterise microstructures non-invasively. This has made the method important not only in chemistry, biochemistry and materials science, but also in medicine. READ MORE