Sökning: "statistical molecular design"

Visar resultat 1 - 5 av 44 avhandlingar innehållade orden statistical molecular design.

  1. 1. Ligand binding and enzyme catalysis studied by molecular dynamics simulations

    Författare :Tomas Hansson; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular biology; molecular dynamics simulation; free energy; linear response; drug design; empirical valence bond; HIV protease; protein tyrosine phosphatase; Molekylärbiologi; Molecular biology; Molekylärbiologi; molekylärbiologi; Molecular Biology;

    Sammanfattning : Molecular dynamics simulations and free energy calculations can be applied to biomolecular systems to predict ligand binding affinities. Combined with hybrid quantum-classical potential energy surfaces, such computations can also be used to probe enzymatic catalysis mechanisms. LÄS MER

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

    Författare :Ida E. Andersson; Jan Kihlberg; Anna Linusson Jonsson; Craig Crews; Umeå universitet; []
    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; Bioorganic chemistry; Bioorganisk kemi; organisk kemi; Organic Chemistry; Biorganic Chemistry; bioorganisk kemi; datorlingvistik; computational linguistics;

    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

  4. 3. Multivariate design of molecular docking experiments : An investigation of protein-ligand interactions

    Författare :David Andersson; Anna Linusson Jonsson; Gabriele Cruciani; Umeå universitet; []
    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.; Pharmaceutical chemistry; Läkemedelskemi; datorlingvistik; computational linguistics;

    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

  5. 4. Design strategies for new drugs targeting multicomponent systems : focusing on class II MHC proteins and acetylcholinesterase

    Författare :Cecilia Lindgren; Anna Linusson; Antti Poso; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; acetylcholinesterase; class II MHC protein; drug design; molecular dynamics simulation; multicomponent system; nerve agent; oxime; quantitative structure-activity relationship; reactivator; rheumatoid arthritis; statistical molecular design; T-cell receptor;

    Sammanfattning : The field of medicinal chemistry is constantly evolving. Aided by advances within techniques as well as knowledge of biological systems, increasingly complex targets and drugs can be considered. LÄS MER

  7. 5. The MHC-glycopeptide-T cell interaction in collagen induced arthritis : a study using glycopeptides, isosteres and statistical molecular design in a mouse model for rheumatoid arthritis

    Författare :Lotta Holm; Jan Kihlberg; Morten Grötli; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Rheumatoid arthritis; collagen; T-cell; class II MHC; solid phase peptide synthesis; glycopeptide; peptide isostere; PCA; statistical molecular design; PLS; QSAR; sequence binding motif; Organic chemistry; Organisk kemi;

    Sammanfattning : Rheumatoid arthritis (RA) is an autoimmune disease affecting approximately 1% of the population in the western world. It is characterised by a tissue specific attack of cartilage in peripheral joints. Collagen induced arthritis (CIA) is one of the most commonly used animal models for (RA), with similar symptoms and histopathology. LÄS MER