Search for dissertations about: "docking"

Showing result 6 - 10 of 152 swedish dissertations containing the word docking.

  2. 6. A multivariate approach to characterization of drug-like molecules, proteins and the interactions between them

    Author : Anton Lindström; Anna Linusson; Fredrik Almqvist; Anders Karlén; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; binding affinity; prediction; CAMD; principal component analysis PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; docking; geometry optimization; protein secondary structure characterization; implicit solvent; generalized-Born; Poisson-Boltzmann; molecular mechanics MM ; drug discovery; bindningsaffinitet; prediktion; dockning; geometrioptimering; sekundärstruktur; matematisk vattenmodel; generalized-Born; Poisson-Boltzmann; molekylmekanik MM ; läkemedelsdesign; principal komponent analys PCA ; partial least squares projections to latent structures PLS ; MM-GB-SA; MM-PB-SA; Other chemistry; Övrig kemi;

    Abstract : En sjukdom kan många gånger härledas till en kaskadereaktion mellan proteiner, co-faktorer och substrat. Denna kaskadreaktion blir många gånger målet för att behandla sjukdomen med läkemedel. För att designa nya läkemedelsmoleyler används vanligen datorbaserade verktyg. READ MORE

  4. 7. Deep learning solutions to protein quaternary structure

    Author : Gabriele Pozzati; Arne Elofsson; Emmanuel Levy; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; protein interactions; interface prediction; structure prediction; docking; deep learning; biokemi med inriktning mot bioinformatik; Biochemistry towards Bioinformatics;

    Abstract : Interactions between proteins are directly involved in most biological processes and are essential for the correct functioning of every form of life. The nature of protein-protein interactions allows functional assemblies of hundreds of protein chains. READ MORE

  5. 8. Architecture and function of the insulin granule secretion machinery

    Author : Peng Yin; Sebastian Barg; Herbert Gaisano; Uppsala universitet; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Docking; Syntaxin-1A; Voltage-gated Ca2 Channels; Exocytosis; Type-2 Diabetes;

    Abstract : Insulin is released into the blood stream to normalize elevated blood glucose, for example after a meal. The hormone is synthesized by β-cells in the endocrine pancreas, and stored in small vesicles, known as secretory granules, until required. When glucose is elevated, these granules undergo regulated exocytosis and thereby secrete the hormone. READ MORE

  6. 9. Applications of Structural Bioinformatics for the Structural Genomics Era

    Author : Marian Novotny; Gerard Kleywegt; Geoff Barton; Uppsala universitet; []
    Keywords : Bioinformatics; structural bioinformatics; fold comparison; left-handed helix; docking; solvent-accessible surface area; register shift; X-ray crystallography; Bioinformatik;

    Abstract : Structural bioinformatics deals with the analysis, classification and prediction of three-dimensional structures of biomacromolecules. It is becoming increasingly important as the number of structures is growing rapidly. READ MORE

  7. 10. Probing Ligand Binding Mechanisms in Insulin-Regulated Aminopeptidases : Computational analysis and free energy calculations of binding modes

    Author : Sudarsana Reddy Vanga; Hugo Gutiérrez-de-Terán; Johan Åqvist; Efstratios Stratikos; Uppsala universitet; []
    Keywords : Docking; Molecular Dynamics; Binding free energy; Linear Interaction Energy; Free Energy Perturbation; Insulin-Regulated Aminopeptidase; Angiotensin IV; Oxytocin; Vasopressin; HA08; Aryl sulfonamides; HFI compounds.;

    Abstract : In recent years insulin-regulated aminopeptidase (IRAP) has emerged as a new therapeutic target for the treatment of Alzheimer’s disease and other memory-related disorders. So far, many potent and specific IRAP inhibitors had been disclosed, including peptides, peptidomimetics, and low-molecular-weight sulfonamides. READ MORE