Search for dissertations about: "ion binding"

Showing result 1 - 5 of 221 swedish dissertations containing the words ion binding.

  2. 1. Challenges in Computational Biochemistry: Solvation and Ligand Binding

    Author : Jens Carlsson; Johan Åqvist; Chris Reynolds; Uppsala universitet; []
    Keywords : Molecular biology; computer simulations; molecular dynamics; solvation free energy; Generalized-Born; Poisson-Boltzmann; ligand binding; binding free energy; linear interaction energy; binding entropy; hydration entropy; Molekylärbiologi;

    Abstract : Accurate calculations of free energies for molecular association and solvation are important for the understanding of biochemical processes, and are useful in many pharmaceutical applications. In this thesis, molecular dynamics (MD) simulations are used to calculate thermodynamic properties for solvation and ligand binding. READ MORE

  4. 2. Shaking the EF-Hand. Dynamics and Ion-Binding to Calmodulin and Calbindin D9k

    Author : Anders Malmendal; Biofysikalisk kemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; magnesium; line shape; ion binding; EF-hand; cooperativity; conformational exchange; chemical shift; calmodulin; calcium; calbindin D9k; allostery; backbone dynamics; NMR; relaxation; Physical chemistry; Fysikalisk kemi;

    Abstract : The work described in this thesis represents a biophysical approach, mainly using nuclear magnetic resonance (NMR) spectroscopy, to investigate the impact of magnesium ions on the EF-hand calcium-binding proteins calmodulin and calbindin D9k, as well as the dynamics of these proteins at low calcium levels. The x-ray structure of magnesium-saturated calbindin D9k shows a magnesium ion in only one of the two ion binding sites. READ MORE

  5. 3. Characterizing ions in solution by NMR methods

    Author : Marianne Giesecke; István Furó; Peter Griffiths; KTH; []
    Keywords : electrophoretic NMR; diffusion NMR; NMR imaging; ion pairing; ion association; polyethylene oxide; metal-ion complex; Li ion batteries; electrolyte characterization; Kemi; Chemistry;

    Abstract : NMR experiments performed under the effect of electric fields, either continuous or pulsed, can provide quantitative parameters related to ion association and ion transport in solution.  Electrophoretic NMR (eNMR) is based on a diffusion pulse-sequence with electric fields applied in the form of pulses. READ MORE

  6. 4. Advances in Ligand Binding Predictions using Molecular Dynamics Simulations

    Author : Henrik Keränen; Johan Åqvist; Jordi Villà i Freixa; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; free-energy perturbation; molecular dynamics; ligand binding; free-energy perturbation; linear interaction energy; binding free-energy; homology modeling; virtual screening; alanine scanning; amino acid mutagenesis; hERG; GPCR; adenosine receptor; serotonin receptor; BRICHOS; cruzain;

    Abstract : Biochemical processes all involve associations and dissociations of chemical entities. Understanding these is of substantial importance for many modern pharmaceutical applications. In this thesis, longstanding problems with regard to ligand binding are treated with computational methods, applied to proteins of key pharmaceutical importance. READ MORE

  7. 5. Ions interacting with macromolecules : NMR studies in solution

    Author : Yuan Fang; Istvan Furo; Monika Schönhoff; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; electrophoretic NMR; diffusion NMR; specific ion effects; Hofmeister; ion binding; Kemi; Chemistry;

    Abstract : Specific ion effects, identified for more than hundred years, play an important role in a wide range of phenomena and applications. Several mechanisms such as direct ion interaction with molecules have been suggested to explain these effects, but quantitative experimental evidence remains scarce. READ MORE