Search for dissertations about: "molecular docking of protein-ligand complex"

Found 4 swedish dissertations containing the words molecular docking of protein-ligand complex.

  2. 1. 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

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

    Author : Robert Gustafsson; Pål Stenmark; Pavlína Řezáčová; Stockholms universitet; []
    Keywords : 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;

    Abstract : 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. READ MORE

  5. 3. Assessment of Computational Methods for Ligand Binding

    Author : Paulius Mikulskis; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; binding affinities; MM GBSA; MM PBSA; LIE; FEP; TI; BAR; protein-ligand complexes; drug design;

    Abstract : Most drugs act on biomacromolecules. The Cost of developing new drugs is very high. A method to accurately predict binding affinities would be very useful. READ MORE

  6. 4. Leukotriene A4 hydrolase : studies of structure-function relationships by site-directed mutagenesis and X-ray crystallography

    Author : Peter C Rudberg; Karolinska Institutet; Karolinska Institutet; []
    Keywords : ;

    Abstract : Inflammation is the pathophysiological mechanism by which an organism clears and rebuilds a site of infection or injury. It is also the characteristic feature of a multitude of severe diseases, with the potential of afflicting almost any organ system. READ MORE