Search for dissertations about: "BINDING GEOMETRIES"

Showing result 1 - 5 of 20 swedish dissertations containing the words BINDING GEOMETRIES.

2. 1. Atomic Scale Modelling in Photoelectrocatalysis : Towards the Development of Efficient Materials for Solar Fuel Production

   Author : Giane B. Damas; Carlos Moyses Araujo; Rajeev Ahuja; Clas Persson; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Photocatalytic hydrogen production; polymeric materials; donor-acceptor architecture; small molecules; density functional theory; hydrogen binding free energies; exciton binding energies; electrocatalysis; carbon dioxide conversion; formic acid production; Sn-based electrodes; Tin oxides; Ru-complexes; Metal Organic Frameworks; carbon dioxide capture.;

   Abstract : Using sunlight to produce valuable chemicals has been pointed out as an interesting alternative to deal with the well-known environmental problem related to the use of fossil fuels for energy generation. Thus, it is crucial for this field the development of novel photocatalysts that could drive the uphill reactions with high efficiency while presenting low price and toxicity. READ MORE

4. 2. A biophysical study of nucleic acid interactions with analogues and drugs

   Author : Ulrica Sehlstedt; Donald M Crothers; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Nucleic acids; binding modes; polarised light spectroscopy; linear dichroism; NMR; triple helix; base-pair breathing dynamics; DAPI; porphyrins; quinoxaline derivatives; Biophysics; Biofysik; Biophysics; biofysik;

   Abstract : work presented in this thesis concerns studies on the physicochemical nature of interactions between nucleic acids and small ligands. The outcome of such studies can yield insights at a molecular level into the physiological mechanisms of action of biologically active nucleic-acid binding molecules. READ MORE

5. 3. DNA Binding of Metal Complexes. A Spectroscopic Study of Trigonal Ru(II)phenanthroline Complexes and Uranyl(VI) Ion with Respect to Specific Interactions with DNA

   Author : Catharina Hiort; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; uranyl; nucleic acids; optical probes;

   Abstract : The interaction of metal complexes with nucleic acids has attracted attention owing to their potentials as optical probes, probes of chirality, and for use as artificial restriction enzymes. To understand the underlying mechanisms in these contexts we studied the binding to DNA of the enantiomers of two chiral ruthenium(II) metal complexes ([Ru(phen)3]2+ and [Ru(phen)2]2+DPPZ) phen=1,10-phenanthroline, DPPZ=dipyrido[3,2-a:2',3'-c]phenazine, and of the linear uranium(VI) complex, uranyl ([UO2]2+), using linear dichroism, circular dichroism and luminescence, as well as nuclear magnetic resonance spectroscopy. READ MORE

6. 4. Computational Studies of Nitrogenase

   Author : Lili Cao; Beräkningskemi; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; nitrogenase; QM MM; quantum refinement; FeMo cluster; E4 state; N2 binding; V-nitrogenase; P-cluster; S2B dissociation; broken-symmetry state; homocitrate; DFT; protonation state; disorder; ComQumX-2QM;

   Abstract : AbstractNitrogenase is the only enzyme that can convert the inert nitrogen molecule to ammonia, so that it can be used for biomass production and in biosynthetic pathways. It contains a complicated acitve site, composed of eight metal ions, nine sulfur ions and one carbide ion (the FeMo cluster). READ MORE

7. 5. 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