Search for dissertations about: "docking"

Showing result 21 - 25 of 152 swedish dissertations containing the word docking.

  2. 21. Structure-based Virtual Screening for Ligands of G Protein-coupled Receptors : Design of Allosteric and Dual-Target Modulators

    Author : Stefanie Kampen; Jens Carlsson; Peter Kolb; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; G protein-coupled receptors; Polypharmacology; Molecular Docking; Structure-based Drug Design; Parkinson’s Disease; Virtual Screening; Allosteric Modulators; Bioinformatics; Bioinformatik;

    Abstract : G protein-coupled receptors (GPCRs) are integral membrane proteins responsible for signal transduction of extracellular stimuli into the cell. Because of their widespread distribution throughout the human body and important roles in physiological processes, GPCRs are prominent drug targets and approximately 34% of all approved drugs interact with members of this superfamily. READ MORE

  4. 22. Development of phosphorus-containing metallo-β-lactamase inhibitors : Synthesis and binding studies by solution NMR and molecular docking

    Author : Katarzyna Palica; Máté Erdélyi; Christopher J. Schofield; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; MBL inhibitors; antibiotic resistance; metallo-β-lactamases; NMR spectroscopy; Medicinal Chemistry; Läkemedelskemi;

    Abstract : The rapidly growing bacterial resistance development is turning into one of the main challenges of the 21st century. Our antibiotics are becoming ineffective for the treatment of bacterial infections, and without successful action, simple infections, such as pneumonia or Septicemia, will soon carry a highly probable mortal prognosis. READ MORE

  5. 23. From Time-Averaged to Time-Resolved Crystallography: Studies on Superoxide Dismutase and Myoglobin

    Author : Thomas Ursby; Lunds universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; superoxide dismutase; Bayesian statistics; electron difference maps; synchrotron; docking site; photolysis; myoglobin; Time-resolved crystallography; Laue; thermostability; Sulfolobus solfataricus; Molecular biophysics; Molekylär biofysik;

    Abstract : We have studied protein motions with nanosecond time-resolved crystallography. The release of carbon monoxide from its complex with myoglobin (MbCO) was triggered by nanosecond laser pulses. X-ray data were collected with time delays ranging from 4 ns to 1.9 ms using the Laue method, at the European Synchrotron Radiation Facility in Grenoble. READ MORE

  6. 24. Computational Analysis of Carbohydrates : Dynamical Properties and Interactions

    Author : Robert Eklund; Göran Widmalm; Sören B. Engelsen; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Carbohydrate; DFT; ab initio; docking calculations; Molecular dynamics; Langevin Dynaimcs; structure analysis; carbohydrate-protein interaction; Chemical shift calculations; Spin spin coupling constants.; Organic chemistry; Organisk kemi;

    Abstract : In this thesis a computational complement to experimental observables will be presented. Computational tools such as molecular dynamics and quantum chemical tools will be used to aid in the interpretation of experimentally (NMR) obtained structural data. READ MORE

  7. 25. Mutational Analysis and Redesign of Alpha-class Glutathione Transferases for Enhanced Azathioprine Activity

    Author : Olof Modén; Bengt Mannervik; Mikael Widersten; Kenneth Tew; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; allelic variants; azathioprine; bioactivation; chimeric mutagenesis; directed evolution; DNA shuffling; enzyme engineering; glutathione transferase; GST; lysate screening; molecular docking; multiple alignment; multivariate analysis; polymorphism; principal component analysis; prodrug; prodrug activation; protein engineering; protein redesign; reduced amino acid alphabet; saturation mutagenesis; semi-rational enzyme engineering; site-directed mutagenesis; structure-activity relationship; structure-based redesign; Biokemi; Biochemistry;

    Abstract : Glutathione transferase (GST) A2-2 is the human enzyme most efficient in catalyzing azathioprine activation. Structure-function relationships were sought explaining the higher catalytic efficiency compared to other alpha class GSTs. READ MORE