Sökning: "Protein-ligand Docking"

Visar resultat 1 - 5 av 10 avhandlingar innehållade orden Protein-ligand Docking.

  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. Theoretical Studies of Protein-Ligand Interactions

    Författare :Kuang Guanglin; Tu Yaoquan; Bulone Vincent; David van der Spoel; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Binding free energy; molecular dynamics; molecular docking; metadynamics; nicotinic receptor; amyloid fibril; PH domain; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

    Sammanfattning : The protein-ligand interaction is an important issue in rational drug design and protein function research. This thesis focuses on the study of protein-ligand interactions using various molecular modeling methods, which are used in combination to predict the binding modes and calculate the binding free energies of several important protein-ligand systems, as summarized below. LÄS MER

  4. 3. Touching the Essence of Life : Haptic Virtual Proteins for Learning

    Författare :Petter Bivall; Anders Ynnerman; Lena A. E. Tibell; Matthew D. Cooper; Miriam Reiner; Linköpings universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Haptics; Educational Research; Biomolecular Education; Life Science; JND; Just Noticeable Difference; Protein-ligand Docking; Haptic docking; Visualization; Haptic Transfer Functions; Volume Data Haptics; History Dependent Transfer Function; Log file analysis; Molecular Recognition; Force Feedback; Virtual Reality; Other information technology; Övrig informationsteknik;

    Sammanfattning : This dissertation presents research in the development and use of a multi-modal visual and haptic virtual model in higher education. The model, named Chemical Force Feedback (CFF), represents molecular recognition through the example of protein-ligand docking, and enables students to simultaneously see and feel representations of the protein and ligand molecules and their force interactions. 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. Structure, dynamics and interactions of biomolecules : Investigations by NMR spectroscopy and computational methods

    Författare :Jens Landström; Göran Widmalm; Pedro Nieto; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NMR spectroscopy; MD simulation; carbohydrate synthesis; protein-ligand interaction; glycosyltransferase; Chemistry; Kemi; organisk kemi; Organic Chemistry;

    Sammanfattning : In this thesis, the structure, dynamics and interactions of proteins and carbohydrates are investigated using mainly NMR spectroscopy and computer simulations. Oligosaccharides representing a Salmonella O-antigen have been synthesized and their dynamic behavior and interaction with the bacteriophage P22 tail-spike protein have been studied by NMR spectroscopy, MD and docking simulations. LÄS MER