Search for dissertations about: "Teoretisk kemi och biologi"

Showing result 11 - 15 of 100 swedish dissertations containing the words Teoretisk kemi och biologi.

  2. 11. Modelling Biomolecular Interactions of Protein Solutions : Combining Theories and Experiments

    Author : Marco Polimeni; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular modelling; Protein Solutions; Bio-inorganic Interfaces; Coarse-Grained Models; All-Atom Models; MC simulations; MD simulations; Light Scattering LS ; Small-angle X-ray scattering SAXS ;

    Abstract : Nowadays, interactions of proteins in salt solutions and at the interface with inorganic surfaces are widely investigated as their understanding has numerous applications in medical, pharmaceutical, and biotechnological industries. However, studying these interactions is a complex task that requires appropriate strategies. READ MORE

  4. 12. Modeling Kinetics of Protein-Ligand Systems

    Author : Yang Zhou; Yaoquan Tu; Hans Ågren; David van der Spoel; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : Protein-ligand interactions dominate many life activities and are crucial for thedevelopment of tracers for diagnosing diseases and drugs for treating diseases.For protein-ligand interactions, the binding affinity is conventionally believedto be the most important indicator. READ MORE

  5. 13. Calculations of Reaction Mechanisms and Entropic Effects in Enzyme Catalysis

    Author : Masoud Kazemi; Johan Åqvist; Per E. M. Siegbahn; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Enzyme catalysis; Entropy; Cytidine deamination; Ribosome; Peptidyl-tRNA hydrolysis; Peptide bond formation; Empirical valence bond method; Density functional theory; Biology with specialization in Structural Biology; Biologi med inriktning mot strukturbiologi; Biokemi; Biochemistry; Biology with specialization in Molecular Biotechnology; Biologi med inriktning mot molekylär bioteknik;

    Abstract : Ground state destabilization is a hypothesis to explain enzyme catalysis. The most popular interpretation of it is the entropic effect, which states that enzymes accelerate biochemical reactions by bringing the reactants to a favorable position and orientation and the entropy cost of this is compensated by enthalpy of binding. READ MORE

  6. 14. Computational Studies on Homogeneous Water Oxidation Catalysts

    Author : Ge Li; Mårten S. G. Ahlquist; Moyses Araujo; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Computational studies; homogeneous; water oxidation catalysts; ruthenium; iron; mechanisms; Teoretisk kemi och biologi; Theoretical Chemistry and Biology;

    Abstract : To combat the increasing energy demand and climate change, artificial photosynthesis is a promising approach to producing renewables by storing energy into chemicals and fuels. Water oxidation, responsible for offering electrons and protons to the reduction reactions, suffers from slow kinetics. READ MORE

  7. 15. Accurate Force Fields for Spectroscopic Studies of Protein–Ligand Interactions and Self-Assembly Structures

    Author : Yogesh Todarwal; Patrick Norman; Daniel Escudero; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular Dynamics Simulations; Force Field Parametrization; Density Functional Theory; Host-Guest Chemistry; Self-Assembly Systems; Neurodegenerative Diseases; Supramolecular Chemistry; Fluorescent Ligands; Oligothiophenes; Cyclonaphthodithiophene Diimides; Sulfonimidamide Organogelators; Helicenes.; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Abstract : The computational prediction of complex molecular behaviors is an essen- tial component of modern chemistry, as it provides a faster and more cost- effective way to explore molecular interactions that may be difficult or even impossible to study experimentally. Molecular dynamics (MD) simulations of- ten serve as a valuable tool for such predictions; however, their accuracy is inherently dependent on the force field (FF) parameters employed. READ MORE