Search for dissertations about: "Docking"

Showing result 16 - 20 of 152 swedish dissertations containing the word Docking.

2. 16. Computational Prediction and Analysis of Protein-Carbohydrate and Protein-Protein Interactions

   Author : Ashok Krishna Chaitanya Koppisetty; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Arylsulfatase-A; Norovirus VA387; Molecular Dynamics; Saposin B; Computational Docking;

   Abstract : The structure and energetics of protein-carbohydrate and protein-protein interactions are of great interest due to their importance in many biological phenomena. Two cases of protein-carbohydrate interactions and one case of protein-protein interactions were predicted and analyzed using existing computational methods. READ MORE

4. 17. Computer-Assisted Carbohydrate Structural Studies and Drug Discovery

   Author : Magnus Lundborg; Göran Widmalm; Hans-Christian Siebert; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Carbohydrates; molecular docking; molecular dynamics simulation; fragment-based virtual screening; NMR spectroscopy; computer-aided drug design; computer-aided structure elucidation; glycosyltransferases; Escherichia coli; Organic chemistry; Organisk kemi; organisk kemi; Organic Chemistry;

   Abstract : Carbohydrates are abundant in nature and have functions ranging from energy storage to acting as structural components. Analysis of carbohydrate structures is important and can be used for, for instance, clinical diagnosis of diseases as well as in bacterial studies. The complexity of glycans makes it difficult to determine their structures. READ MORE

5. 18. Non-Steroidal Anti-Inflammatory Drugs in Cyclooxygenases 1 and 2 : Binding modes and mechanisms from computational methods and free energy calculations

   Author : Yasmin Shamsudin Khan; Johan Åqvist; Hugo Gutiérrez de Terán; Xavier Barril; Uppsala universitet; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; molecular dynamics simulations; binding free energy; molecular docking; cyclooxygenase; non-steroidal anti-inflammatory drugs; free energy perturbation; potentials of mean force;

   Abstract : Non-steroidal anti-inflammatory drugs (NSAIDs) are one of the most commonly used classes of drugs. They target the cyclooxygenases (COX) 1 and 2 to reduce the physiological responses of pain, fever, and inflammation. Due to their role in inducing angiogenesis, COX proteins have also been identified as targets in cancer therapies. READ MORE

6. 19. Identification of SLiMs: Mapping and characterizing motif-based protein interactions

   Author : Muhammad Ali; Ylva Ivarsson; Shoshana Wodak; Uppsala universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Phage display; protein-protein interactions; short linear motifs; PDZ; FERM; affinity; x-ray crystallization; molecular docking; NLS;

   Abstract : During the last twenty years it has become evident that about 35-40% of amino acids in the proteome are in regions that have evolved to remain unstructured. These intrinsically disordered regions contain short linear motifs (SLiMs), which serve as docking sites for protein-protein interactions. READ MORE

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

   Author : Antonio Carlesso; Göteborgs universitet; []
   Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL 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