Search for dissertations about: "solvation"

Showing result 11 - 15 of 107 swedish dissertations containing the word solvation.

  2. 11. Design, Synthesis and Thermodynamic Studies of Galectin Ligands

    Author : Maria Luisa Verteramo; Centrum för analys och syntes; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; galectin; conformational entropy; solvation; thermodynamic; interaction; molecular recognition; thiodigalactoside; diastereomer; structure-based design;

    Abstract : The signaling within and between cells in biology is governed by molecular recognition between natural or synthetic ligands and proteins. This thesis project aimed to investigate the thermodynamic properties of specific interaction between synthetic ligands and galectin proteins. READ MORE

  4. 12. A first-principles approach to protein–ligand interaction

    Author : Pär Söderhjelm; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; solvation; exchange repulsion; polarizable force fields; polarization; molecular mechanics; quantum chemistry; intermolecular interactions; protein–ligand interaction;

    Abstract : It is still impossible to make an accurate, purely theoretical prediction of the free energy of a ligand binding to a protein in aqueous environment. The two main problems are the immense number of nuclear configurations contributing to the binding free energy and the impossibility to apply accurate quantum-chemical methods to such a large system, even for a single configuration. READ MORE

  5. 13. Structural and Spectroscopic Studies of Solvated Metal Ions

    Author : Alireza Abbasi; Magnus Sandström; Ernö Brucher; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Coordination; Solvation; X-ray diffraction; EXAFS; IR; Raman; Normal coordinate analysis; trivalent metal ions; dmso; triflate; hydration; Chemistry; Kemi;

    Abstract : Crystallographic and spectroscopic studies have been performed of structures, coordination and chemical bonding for series of trivalent metal ions solvated by two oxygen-coordinating solvents, water and dimethyl sulfoxide (DMSO). The hydrated scandium(III) and lanthanoid(III) ions, La to Lu, are surrounded by tricapped trigonal prisms of aqua ligands in the isomorphous series of trifluoromethanesulfonates, [M(H2O)n](CF3SO3)3. READ MORE

  6. 14. Free Neutral Clusters and Liquids Studied by Electron Spectroscopy and Lineshape Modeling

    Author : Henrik Bergersen; Olle Björneholm; Svante Svensson; Gunnar Öhrwall; Maxim Tchaplyguine; Hans Ågren; Uppsala universitet; []
    Keywords : Physics; Clusters; Nano-particles; XPS; UPS; AES; Radial structure; Molecular dynamics; Density functional theory; Liquids; Liquid microjet; Solvation; Fysik;

    Abstract : The electronic and geometrical structure of free neutral clusters and liquids have been studied using synchrotron-radiation based photoelectron and Auger electron spectroscopy in combination with lineshape modeling. A novel experimental setup has been developed for studies of liquids, based on the liquid microjet technique. READ MORE

  7. 15. Fundamental interactions in transition metal reactions

    Author : Michael R. Coates; Michael Odelius; Markus Kowalewski; Abhik Ghosh; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; quantum chemistry; electronic structure; multiconfigurational; density functional theory; molecular dynamics; excited state molecular dynamics; non-adiabatic dynamics; solvation; organometallic complexes; x-ray absorption spectroscopy; photoelectron spectroscopy; time-resolved spectroscopy; femtosecond; picosecond; kemisk fysik; Chemical Physics;

    Abstract : Transition metal complexes that participate in homogeneous reactions often perform the role of a catalyst, facilitating novel reaction pathways. When these complexes are pushed away from their equilibrium, the arrangement of the coordinating ligands around the metal center is perturbed and new reaction pathways are opened. READ MORE