Search for dissertations about: "in silico docking"

Showing result 1 - 5 of 10 swedish dissertations containing the words in silico docking.

  1. 1. In silico Identification of Thyroid Disrupting Chemicals : among industrial chemicals and household dust contaminants

    Author : Jin Zhang; Patrik Andersson; A. Elisabeth Sauer-Eriksson; Liang-Hong Guo; Umeå universitet; []
    Keywords : MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Thyroid disruption chemicals; virtual screening; tranthyretin; thyroid hormone receptor; QSAR modeling; molecular docking; molecular dynamics;

    Abstract : Thyroid disruptions by xenobiotics have been associated with a broad spectrum of severe adverse human health effects, such as impaired brain development and metabolic syndrome. Ingestion of indoor dust and contact with industrial chemicals are two significant human exposure routes of thyroid hormone disrupting chemicals (THDCs), raising serious concerns for human health. READ MORE

  2. 2. Biobased Adipic Acid - Challenges in Establishing a Cell Factory

    Author : Emma Skoog; Chalmers University of Technology; []
    Keywords : NATURVETENSKAP; TEKNIK OCH TEKNOLOGIER; NATURAL SCIENCES; ENGINEERING AND TECHNOLOGY; 2-hexenedioic acid; enzyme engineering; 6-aminohex-2-enoic acid; S. cerevisiae; adipic acid pathway via lysine; cell factory; C. viswanathii; lignocellulose; biorefinery; tolerance; in silico docking; adipic acid;

    Abstract : Growing concern regarding climate change calls for sustainable solutions to significantly reduce our dependency on non-renewable fossil-based raw materials. One potential solution is the development of biorefineries where biobased, renewable raw materials are converted into valuable products via enzymatic, chemical or microbial conversion. READ MORE

  3. 3. Engineering synthetic pathways for adipic acid biosynthesis

    Author : Jae Ho Shin; Chalmers University of Technology; []
    Keywords : NATURVETENSKAP; LANTBRUKSVETENSKAPER; NATURAL SCIENCES; AGRICULTURAL SCIENCES; in silico docking; lignocellulose; L-lysine; GC MS; cell factory; pathway engineering; cultivation; adipic acid; analytical chemistry; Corynebacterium glutamicum; muconic acid; benzoic acid; metabolic engineering;

    Abstract : Utilization of petroleum in consumer product manufacturing is causing irreversible environmental damage. Its impact on land, sea, and air calls for the development of more sustainable technologies based on the use of renewable materials such as lignocellulosic biomass and its conversion into platform chemicals. READ MORE

  4. 4. Towards Classification and Functional Description of Enzymes: A case study of feruloyl esterases

    Author : Gupta Udatha; Chalmers University of Technology; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; descriptors; enzyme immobilization; catalytic triad; pharmacophore; enzyme promiscuity; functional classification; molecular docking; feruloyl esterases; protein evolution; structure-function relationship;

    Abstract : The prediction of enzyme functionality from sequence or structure data remains a challenging task that can be best addressed by studying the structure-function relationships determined from previously available information. This thesis work was focused on developing a reliable classification and functional description for the feruloyl esterase (FAE) enzyme family, whose members’ possess both structural and catalytic promiscuity. READ MORE

  5. 5. Modeling and exploring human IRE1 as a strategy to design novel inhibitors: a computational approach

    Author : Antonio Carlesso; Göteborgs universitet; Göteborgs universitet; Gothenburg University; []
    Keywords : NATURVETENSKAP; MEDICIN OCH HÄLSOVETENSKAP; NATURAL SCIENCES; MEDICAL AND HEALTH SCIENCES; ER stress; unfolded protein response; cancer; inflammation; neurodegeneration; therapeutic targets; molecular docking; molecular dynamics;

    Abstract : Inositol Requiring Enzyme 1 (IRE1) is a bifunctional serine/threonine kinase and endoribonuclease that is the major mediator of the Unfolded Protein Response (UPR) during endoplasmic reticulum (ER) stress. The association of IRE1 dysregulation with a wide range of human diseases, stimulated research towards the discovery of small organic molecules able to modulate IRE1 signalling, and to potentially be used as novel therapeutics. READ MORE