Sökning: "homology modelling"

Visar resultat 1 - 5 av 27 avhandlingar innehållade orden homology modelling.

  1. 1. Computational Modelling of Structures and Ligands of CYP2C9

    Författare :Lovisa Afzelius; Collen Masimirembwa; Ismael Zamora; Anders Karlén; Marcel de Groot; Uppsala universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmaceutical chemistry; CYP2C9; 3D QSAR; GRID; CYP450; pharmacophore modelling; homology modelling; metabolism; competitive inhibitors; CPCA; molecular dynamics simulations; Farmaceutisk kemi; Pharmaceutical chemistry; Farmaceutisk kemi; Medicinal Chemistry; läkemedelskemi;

    Sammanfattning : CYP2C9 is one of our major drug metabolising enzymes and belongs to the cytochrome P450 (CYP) super family. The aim of this thesis was to gain an understanding of the quantitative structure–activity relationships (QSAR) of CYP2C9 substrates and inhibitors. LÄS MER

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

    Författare :Lars Boukharta; Johan Åqvist; Christopher A. Reynolds; Uppsala universitet; []
    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. 3. Probabilistic Modelling of Domain and Gene Evolution

    Författare :Sayyed Auwn Muhammad; Jens Lagergren; Bastien Boussau; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Phylogenetics; Phylogenomics; Evolution; Domain Evolution; Gene tree; Domain tree; Bayesian Inference; Markov Chain Monte Carlo; Homology Inference; Gene families; C2H2 Zinc-Finger; Reelin Protein; Computer Science; Datalogi;

    Sammanfattning : Phylogenetic inference relies heavily on statistical models that have been extended and refined over the past years into complex hierarchical models to capture the intricacies of evolutionary processes. The wealth of information in the form of fully sequenced genomes has led to the development of methods that are used to reconstruct the gene and species evolutionary histories in greater and more accurate detail. LÄS MER

  5. 4. Computational prediction of ligand binding in peptide G-protein coupled receptors

    Författare :Silvana Vasile; Hugo Gutiérrez-de-Terán; Johan Åqvist; Herman Van Vlijmen; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; GPCR; neuropeptide Y; angiotensin II receptor; molecular dynamics; free energy perturbation; homology modelling; computer simulations; peptide binding; peptidomimetics; binding free energy.;

    Sammanfattning : G-protein coupled receptors (GPCRs) are a superfamily of membrane receptors involved in a wide variety of biological processes, and their malfunction is associated with many diseases. Consequently, GPCRs are targeted by one-third of the drugs on the market, and constitute the focus of active public and private research in the search of more effective drugs. LÄS MER

  7. 5. Cytotoxic Cyclotides : Structure, Activity, and Mode of Action

    Författare :Erika Svangård; Per Claeson; Lars Bohlin; Ulf Göransson; John H. Cardellina II; Uppsala universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Pharmacognosy; cyclotide; cytotoxic; cancer; cyclic cystine knot; Viola; Violaceae; liposome; hollow fibre; homology modelling; mass spectrometry; amphipathic; structure–activity; tumour; membrane disruption; necrosis; Farmakognosi; Pharmacognosy; Farmakognosi;

    Sammanfattning : Cyclotides are small cyclic plant proteins, and this thesis addresses their cytotoxic structure-activity properties and their mode of action on human cancer cell lines. Cyclotides were isolated from Viola odorata and Viola tricolor; three novel cyclotide sequences and two known sequences, but of new origin, were identified using mass spectrometry, amino acid analysis, and Edman degradation. LÄS MER