Search for dissertations about: "molecular catalysis"

Showing result 1 - 5 of 229 swedish dissertations containing the words molecular catalysis.

  2. 1. Ligand binding and enzyme catalysis studied by molecular dynamics simulations

    Author : Tomas Hansson; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular biology; molecular dynamics simulation; free energy; linear response; drug design; empirical valence bond; HIV protease; protein tyrosine phosphatase; Molekylärbiologi; Molecular biology; Molekylärbiologi; molekylärbiologi; Molecular Biology;

    Abstract : Molecular dynamics simulations and free energy calculations can be applied to biomolecular systems to predict ligand binding affinities. Combined with hybrid quantum-classical potential energy surfaces, such computations can also be used to probe enzymatic catalysis mechanisms. READ MORE

  4. 2. Insights into Materials Properties from Ab Initio Theory : Diffusion, Adsorption, Catalysis & Structure

    Author : Andreas Blomqvist; Rajeev Ahuja; Christopher Wolverton; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Molecular dynamics; Diffusion; Catalysis; Adsorption; Random structure search; Hydrogen-storage materials; Phase-change materials; Defects and diffusion; Defekter och diffusion; Surfaces and interfaces; Ytor och mellanytor; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

    Abstract : In this thesis, density functional theory (DFT) calculations and DFT based ab initio molecular dynamics simulations have been employed in order to gain insights into materials properties like diffusion, adsorption, catalysis, and structure. In transition metals, absorbed hydrogen atoms self-trap due to localization of metal d-electrons. READ MORE

  5. 3. Molecular Simulation of Enzyme Catalysis and Inhibition

    Author : Sinisa Bjelic; Johan Åqvist; Adrian J. Mulholland; Uppsala universitet; []
    Keywords : Theoretical chemistry; enzyme catalysis; enzyme inhibition; computer simulations; molecular dynamics; empirical valence bond method; structure-based inhibitor design; Teoretisk kemi;

    Abstract : The reaction mechanisms for the hemoglobin degrading enzymes in the Plasmodium falciparum malaria parasite, plasmepsin II (Plm II) and histo-aspartic protease (HAP), have been analyzed by molecular simulations. The reaction free energy profiles, calculated by the empirical valence bond (EVB) method in combination with molecular dynamics (MD) and free energy perturbation (FEP) simulations are in good agreement with experimental data. READ MORE

  6. 4. Studies of second coordination sphere effects and metal variations on [FeFe]-hydrogenase mimics

    Author : Holly J. Redman; Gustav Berggren; Pickett Chris; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; hydrogenases; synthesis; inorganic chemistry; molecular biomimetics; spectroscopy; FTIR; cyclic voltammetry; catalysis; Chemistry with specialization in Molecular Biomimetics; Kemi med inriktning mot molekylär biomimetik;

    Abstract : Mitigation of climate change motivates researchers to explore hydrogen as a potential energy carrier. Unfortunately, widespread use of hydrogen as an energy carrier is limited by numerous challenges in its production, including high energy consumption; high economic cost; current reliance on rare metals such as platinum. READ MORE

  7. 5. Hydrogen Storage Materials : Design, Catalysis, Thermodynamics, Structure and Optics

    Author : Carlos Moysés Graça Araújo; Rajeev Ahuja; Ole Martin Løvvik; Uppsala universitet; []
    Keywords : Materials science; Hydrogen-storage materials; Density functional theory; Molecular dynamics; Catalysis; Thermodynamics; Optics; Materialvetenskap;

    Abstract : Hydrogen is abundant, uniformly distributed throughout the Earth's surface and its oxidation product (water) is environmentally benign. Owing to these features, it is considered as an ideal synthetic fuel for a new world energetic matrix (renewable, secure and environmentally friendly) that could allow a sustainable future development. READ MORE