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Visar resultat 1 - 5 av 16 avhandlingar som matchar ovanstående sökkriterier.

  1. 1. Computational Design of Molecular Motors and Excited-State Studies of Organic Chromophores

    Författare :Baswanth Oruganti; Bo Durbeej; Aurélie Perrier; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES;

    Sammanfattning : This thesis presents computational quantum chemical studies of molecular motors and excited electronic states of organic chromophores.The first and major part of the thesis is concerned with the design of light-driven rotary molecular motors. LÄS MER

  3. 2. Prediction, modeling, and refinement of protein structure

    Författare :Per Larsson; Arne Elofsson; Erik Lindahl; Barry Honig; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Protein structure prediction; Multiple alignments; Quality assessment; Molecular dynamics; Implicit solvent; Refinement; Bioinformatics; Bioinformatik; Bioinformatics; Bioinformatik; Statistical mechanics; Statistisk mekanik; Biochemistry; biokemi;

    Sammanfattning : Accurate predictions of protein structure are important for understanding many processes in cells. The interactions that govern protein folding and structure are complex, and still far from completely understood. However, progress is being made in many areas. Here, efforts to improve the overall quality of protein structure models are described. LÄS MER

  4. 3. Unveiling Mechanistic Details of Macromolecular Interactions: Structural Design and Molecular Modelling of DNA-Protein Systems in Their Active State

    Författare :Anna Reymer; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; molecular modelling; intercalation; homologous recombination; DNA; ruthenium II polypyridyl compounds; human Rad51;

    Sammanfattning : Molecular structure is fundamental for understanding mechanisms of molecular interactions. This applies not least to understanding biological function: every biological cell, whether bacterial or human, is an immensely complex system of thousands of molecules that exist in constant motion and interaction with each other. LÄS MER

  5. 4. Modeling of voltage-gated ion channels

    Författare :Pär Bjelkmar; Erik Lindahl; Toby W. Allen; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular modeling; Molecular dynamics; Voltage-gating; Ion channels; Protein structure prediction; Chemistry; Kemi; biokemi; inriktning teoretisk kemi; Biochemistry with Emphasis on Theoretical Chemistry;

    Sammanfattning : The recent determination of several crystal structures of voltage-gated ion channels has catalyzed computational efforts of studying these remarkable molecular machines that are able to conduct ions across biological membranes at extremely high rates without compromising the ion selectivity. Starting from the open crystal structures, we have studied the gating mechanism of these channels by molecular modeling techniques. LÄS MER

  7. 5. Modelling Biomolecular Interactions of Protein Solutions : Combining Theories and Experiments

    Författare :Marco Polimeni; Beräkningskemi; []
    Nyckelord :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 ;

    Sammanfattning : 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. LÄS MER