Sökning: "Theoretical Chemistry and Biology"

Visar resultat 1 - 5 av 62 avhandlingar innehållade orden Theoretical Chemistry and Biology.

  1. 1. Prediction, modeling, and refinement of protein structure

    Författare :Per Larsson; Arne Elofsson; Erik Lindahl; Barry Honig; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES; 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

  3. 2. Modeling of voltage-gated ion channels

    Författare :Pär Bjelkmar; Erik Lindahl; Toby W. Allen; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; 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

  4. 3. Calculations of Reaction Mechanisms and Entropic Effects in Enzyme Catalysis

    Författare :Masoud Kazemi; Johan Åqvist; Per E. M. Siegbahn; Uppsala universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; 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;

    Sammanfattning : 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. LÄS MER

  5. 4. Manganese and Iron Heterodimers and Homodimers in Enzymes : Insights from Density Functional Theory

    Författare :Katarina Roos; Per Siegbahn; Margareta R. A. Blomberg; Frank Neese; Stockholms universitet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES; Ribonucleotide reductase; manganese; iron; density functional theory; kemisk fysik; Chemical Physics;

    Sammanfattning : The enzyme ribonucleotide reductase (RNR) catalyzes the reduction of ribonucleotides to deoxyribonucleotides, the building blocks of DNA, and is essential for all organisms. Canonical class I RNR R2 proteins use a diiron cofactor to generate a tyrosyl radical, which is required for catalysis. LÄS MER

  7. 5. Design and engineering of human transferrin receptor 1 and its binding proteins

    Författare :Dick J. Sjöström; Sinisa Bjelic; John Löfblom; Linnéuniversitetet; []
    Nyckelord :NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES; Transferrin receptor; Machupo virus; protein engineering; Rosetta; flow cytometry; directed evolution; Biomedical Sciences; Biomedicinsk vetenskap;

    Sammanfattning : The human transferrin receptor 1 (TfR) is central in maintaining adequate cellular iron levels with the iron carrier proteins transferrin (Tf) and ferritin (Ft). Known to bind TfR is also HFE, another iron regulatory protein, competing with Tf for receptor binding. LÄS MER