Sökning: "protein-ligand complex"

Visar resultat 1 - 5 av 16 avhandlingar innehållade orden protein-ligand complex.

  1. 1. 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

  3. 2. Development of Proteochemometrics—A New Approach for Analysis of Protein-Ligand Interactions

    Författare :Maris Lapins; Jarl Wikberg; Johan Gottfries; Uppsala universitet; []
    Nyckelord :Pharmaceutical pharmacology; chemometrics; QSAR; G-protein coupled receptors; Melanocortin receptors; protein-ligand interactions; Farmaceutisk farmakologi;

    Sammanfattning : A new approach to analysis of protein-ligand interactions, termed proteochemometrics, has been developed. Contrary to traditional quantitative structure-activity relationship (QSAR) methods that aim to correlate a description of ligands to their interactions with one particular target protein, proteochemometrics considers many targets simultaneously. LÄS MER

  4. 3. Analysis of noncovalent and covalent protein-ligand complexes by electrospray ionisation mass spectrometry

    Författare :Gustav Sundqvist; Harry Brumer; Per Andrén; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; noncovalent complex; droplet fission; nano-electrospray ionisation; mass spectrometry; Analytical chemistry; Analytisk kemi;

    Sammanfattning : In this thesis, the application of electrospray ionisation mass spectrometry (ESI-MS) to the analysis of intact proteins is demonstrated. In papers I and II, the use of ESI-MS for the analysis of noncovalent protein-ligand complexes were discussed. LÄS MER

  5. 4. Structural and functional studies of proteins of medical relevance : Protein-ligand complexes in cancer and novel structural folds in bacteria

    Författare :Robert Gustafsson; Pål Stenmark; Pavlína Řezáčová; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; X-ray crystallography; Cancer; MTH1; oxidised nucleotides; MTHFD2; nucleotide metabolism; one-carbon metabolism; Botulism; Botulinum neurotoxin; OrfX; OrfX gene cluster; Biochemistry; biokemi;

    Sammanfattning : X-ray crystallography is a tool for determining the structures of proteins and protein-ligand complexes. In this thesis the method has been employed to study several proteins of medical relevance.Cancer is a terrible disease, severely impacting those affected, as well as their family and friends. LÄS MER

  7. 5. Exploring non-covalent interactions between drug-like molecules and the protein acetylcholinesterase

    Författare :Lotta Berg; Anna Linusson; Fredrik Ekström; Joel L. Sussman; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; acetylcholinesterase; drug discovery; density functional theory; hydrogen bond; nerve-agent antidote; non-covalent interaction; protein-ligand complex; structure-based design; thermodynamics; X-ray crystallography; datorlingvistik; computational linguistics;

    Sammanfattning : The majority of drugs are small organic molecules, so-called ligands, that influence biochemical processes by interacting with proteins. The understanding of how and why they interact and form complexes is therefore a key component for elucidating the mechanism of action of drugs. LÄS MER