Search for dissertations about: "ligand screening"

Showing result 1 - 5 of 86 swedish dissertations containing the words ligand screening.

  2. 1. Advances in Ligand Binding Predictions using Molecular Dynamics Simulations

    Author : Henrik Keränen; Johan Åqvist; Jordi Villà i Freixa; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; free-energy perturbation; molecular dynamics; ligand binding; free-energy perturbation; linear interaction energy; binding free-energy; homology modeling; virtual screening; alanine scanning; amino acid mutagenesis; hERG; GPCR; adenosine receptor; serotonin receptor; BRICHOS; cruzain;

    Abstract : Biochemical processes all involve associations and dissociations of chemical entities. Understanding these is of substantial importance for many modern pharmaceutical applications. In this thesis, longstanding problems with regard to ligand binding are treated with computational methods, applied to proteins of key pharmaceutical importance. READ MORE

  4. 2. Dynamic Systems for Screening, Control and Identification of Protein-Ligand Interactions

    Author : Rikard Larsson; Olof Ramström; Michel R. Gagné; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Dynamic combinatorial chemistry; Dynamic kinetic combinatorial resolution; Catalytic screening; Transthiolesterification; Thiol disulfide interchange; Nitroaldol reaction; Lectins; Hydrolases; Dynamic self-inhibition; Organic chemistry; Organisk kemi;

    Abstract : Dynamic systems for screening, control and identification of different protein-ligand interactions are presented. Dynamic chemistry is used to produce new compounds/constituents in situ that can interact with a target molecule. Several entities can be introduced at the same time and interact with one another. READ MORE

  5. 3. Studies of protein structure, dynamics and protein-ligand interactions using NMR spectroscopy

    Author : Tobias Tengel; Göran Larsson; Maria Sunnerhagen; Umeå universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; 19F NMR; 2S albumin; PapD; protein-ligand interaction; structure; TFE; Yersinia; YopD; allergy; amphipathic helix; Ber e 1; Brazil nut; dynamics; FimC; LcrH; NMR screening; Biophysics; Biofysik;

    Abstract : In the first part of the thesis, protein-ligand interactions were investigated using the chaperone LcrH, from Yersinia as target protein. The structure of a peptide encompassing the amphipathic domain (residue 278-300) of the protein YopD from Yersinia was determined by NMR in 40% TFE. READ MORE

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

    Author : David Andersson; Anna Linusson Jonsson; Gabriele Cruciani; Umeå universitet; []
    Keywords : 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;

    Abstract : 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. READ MORE

  7. 5. Electrospray Ionization Mass Spectrometry for Determination of Noncovalent Interactions in Drug Discovery

    Author : Kurt Benkestock; Johan Roeraade; Renato Zenobi; KTH; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Mass spectrometry; electrospray ionization; drug discovery; noncovalent interaction; complexes; human serum albumin HSA ; fatty acid binding protein FABP ; ribonuclease; ligand screening; Analytical chemistry; Analytisk kemi;

    Abstract : Noncovalent interactions are involved in many biological processes in which biomolecules bind specifically and reversibly to a partner. Often, proteins do not have a biological activity without the presence of a partner, a ligand. READ MORE