Sökning: "molecular docking"

Visar resultat 1 - 5 av 71 avhandlingar innehållade orden molecular docking.

  1. 1. Multivariate design of molecular docking experiments An investigation of protein-ligand interactions

    Detta är en avhandling från Umeå : Umeå universitet. Kemiska institutionen

    Författare :David Andersson; Umeå universitet.; [2010]
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Molecular docking; chemometrics; multivariate analysis; principal component analysis; PCA; design of experiments; DoE; partial least-square projections to latent structures; PLS; scoring functions; ligand-binding cavity; major histocompatibility complex; MHC; glycopeptide; T-cell.; NATURAL SCIENCES Chemistry Organic chemistry Pharmaceutical chemistry; NATURVETENSKAP Kemi Organisk kemi Läkemedelskemi; läkemedelskemi; läkemedelskemi;

    Sammanfattning : To be able to make informed descicions regarding the research of new drug molecules (ligands), it is crucial to have access to information regarding the chemical interaction between the drug and its biological target (protein). Computer-based methods have a given role in drug research today and, by using methods such as molecular docking, it is possible to investigate the way in which ligands and proteins interact. LÄS MER

  2. 2. Modified Glycopeptides Targeting Rheumatoid Arthritis Exploring molecular interactions in class II MHC/glycopeptide/T-cell receptor complexes

    Detta är en avhandling från Umeå : Umeå universitet. Kemiska institutionen

    Författare :Ida E. Andersson; Umeå universitet.; [2011]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Major histocompatibility complex; class II MHC; T-cell receptor; rheumatoid arthritis; collagen-induced arthritis; glycopeptide; amide bond isostere; comparative modeling; rational design; molecular docking; molecular dynamics simulation; statistical molecular design; NATURAL SCIENCES Chemistry Organic chemistry Bioorganic chemistry; NATURVETENSKAP Kemi Organisk kemi Bioorganisk kemi; organisk kemi; Organic Chemistry; Biorganic Chemistry; bioorganisk kemi; läkemedelskemi; läkemedelskemi;

    Sammanfattning : Rheumatoid arthritis (RA) is an autoimmune inflammatory disease that leads to degradation of cartilage and bone mainly in peripheral joints. In collagen-induced arthritis (CIA), a mouse model for RA, activation of autoimmune CD4+ T cells depends on a molecular recognition system where T-cell receptors (TCRs) recognize a complex between the class II MHC Aq protein and CII259-273, a glycopeptide epitope from type II collagen (CII). LÄS MER

  3. 3. Computational Modelling of Ligand Complexes with G-Protein Coupled Receptors, Ion Channels and Enzymes

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Lars Boukharta; Uppsala universitet.; [2014]
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; computer simulations; molecular dynamics; ligand binding; free energy perturbation; linear interaction energy; binding free energy; homology modelling; structure prediction; alanine scanning; site-directed mutagenesis; hERG; GPCR; neuropeptide Y; HIV-1 reverse transcriptase; integron integrase; Molecular Biotechnology; Molekylär bioteknik;

    Sammanfattning : Accurate predictions of binding free energies from computer simulations are an invaluable resource for understanding biochemical processes and drug action. The primary aim of the work described in the thesis was to predict and understand ligand binding to several proteins of major pharmaceutical importance using computational methods. LÄS MER

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

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Gupta Udatha; [2013]
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; descriptors; enzyme immobilization; catalytic triad; pharmacophore; enzyme promiscuity; functional classification; molecular docking; feruloyl esterases; protein evolution; structure-function relationship;

    Sammanfattning : 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. LÄS MER

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

    Detta är en avhandling från Uppsala : Acta Universitatis Upsaliensis

    Författare :Peng Yin; Uppsala universitet.; [2018]
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER