Sökning: "solvation"

Visar resultat 31 - 35 av 108 avhandlingar innehållade ordet solvation.

  1. 31. Structure and Dynamics of the Copper-binding Octapeptide Region in the Human Prion Protein

    Författare :Eva-Stina Riihimäki; Lars Kloo; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Inorganic chemistry; prion protein; copper; molecular dynamics simulation; solvation model; metal ions; coordination; Oorganisk kemi; Inorganic chemistry; Oorganisk kemi;

    Sammanfattning : The copper-binding ability of the prion protein may be closely connected to its function. Identifying the exact function of the prion protein can clarify the underlying mechanism in prion diseases. In this work, the copper-binding octapeptide region in the human prion protein has been studied. LÄS MER

  3. 32. Modelling electrooxidation of glycerol and methanol on close-packed transition metal surfaces

    Författare :Mikael Valter; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; implicit solvation; gold; Au 111 ; transition metals; biodiesel; electrochemistry; glycerol; DFT; van der Waals; methanol; scaling relations;

    Sammanfattning : Burning fossil fuels leads to excess CO2 in the atmosphere, causing global warming, threatening civilisation and ecosystems worldwide. As a step in making the society fossil-independent, we need to replace oil, coal, and gas in the transportation sector with fuels originating from sustainable energy sources. LÄS MER

  4. 33. Computational Methods for Calculation of Ligand-Receptor Binding Affinities Involving Protein and Nucleic Acid Complexes

    Författare :Martin Almlöf; Johan Åqvist; Chris Oostenbrink; Uppsala universitet; []
    Nyckelord :Theoretical chemistry; computer simulations; molecular dynamics; linear interaction energy; binding free energy; linear response; protein-protein interactions; structure-based design; point mutations; hot spots; solvation free energy; Teoretisk kemi;

    Sammanfattning : The ability to accurately predict binding free energies from computer simulations is an invaluable resource in understanding biochemical processes and drug action. Several methods based on microscopic molecular dynamics simulations exist, and in this thesis the validation, application, and development of the linear interaction energy (LIE) method is presented. LÄS MER

  5. 34. Emissions of organic compounds from technosphere articles : Measurements and modeling of mass transfer from consumer goods and building materials to air and water

    Författare :Tomas Holmgren; Peter Haglund; Martin Scheringer; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Emission; model; DINP; DINCH; TiBP; TPP; Vinyl flooring; flat screen displays; LCD screen; concrete; Abraham solvation parameters; Piringer equation; linear free energy relation;

    Sammanfattning : This thesis describes the development of a generic model for predicting the emissions of organic compounds from materials used in the manufacture of various goods and products. Many products contain organic substances that are not bound to the matrix formed by their constituent materials and are thus able to dissociate from the material and become transferred into the surrounding environment. LÄS MER

  7. 35. Solubility Modelling in Condensed Matter. Dielectric Continuum Theory and Nonlinear Response

    Författare :Lars Sandberg; KTH; []
    Nyckelord :Dielectric saturation; modified Langevin-Debye theory; screened Coulomb potential; electrostriction; implicit solvation model; hydration free energy; hydrophobicity; partition coefficient; pKa; biomolecular titration.;

    Sammanfattning : .... LÄS MER