Search for dissertations about: "docking calculations"

Showing result 1 - 5 of 21 swedish dissertations containing the words docking calculations.

  2. 1. Probing Ligand Binding Mechanisms in Insulin-Regulated Aminopeptidases : Computational analysis and free energy calculations of binding modes

    Author : Sudarsana Reddy Vanga; Hugo Gutiérrez-de-Terán; Johan Åqvist; Efstratios Stratikos; Uppsala universitet; []
    Keywords : Docking; Molecular Dynamics; Binding free energy; Linear Interaction Energy; Free Energy Perturbation; Insulin-Regulated Aminopeptidase; Angiotensin IV; Oxytocin; Vasopressin; HA08; Aryl sulfonamides; HFI compounds.;

    Abstract : In recent years insulin-regulated aminopeptidase (IRAP) has emerged as a new therapeutic target for the treatment of Alzheimer’s disease and other memory-related disorders. So far, many potent and specific IRAP inhibitors had been disclosed, including peptides, peptidomimetics, and low-molecular-weight sulfonamides. READ MORE

  4. 2. Binding Free Energy Calculations on Ligand-Receptor Complexes Applied to Malarial Protease Inhibitors

    Author : Martin Nervall; Johan Åqvist; Jonathan Essex; Uppsala universitet; []
    Keywords : Molecular biology; Plasmodium falciparum; plasmepsins; linear interaction energy; docking; HIV1 reverse trancriptase; Molekylärbiologi;

    Abstract : Malaria is a widespread disease caused by parasites of the genus Plasmodium. Each year 500 million clinical cases are reported resulting in over one million casualties. The most lethal species, P. falciparum, accounts for ~90% of the fatal cases and has developed resistance to chloroquine. READ MORE

  5. 3. Computational Analysis of Carbohydrates : Dynamical Properties and Interactions

    Author : Robert Eklund; Göran Widmalm; Sören B. Engelsen; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Carbohydrate; DFT; ab initio; docking calculations; Molecular dynamics; Langevin Dynaimcs; structure analysis; carbohydrate-protein interaction; Chemical shift calculations; Spin spin coupling constants.; Organic chemistry; Organisk kemi;

    Abstract : In this thesis a computational complement to experimental observables will be presented. Computational tools such as molecular dynamics and quantum chemical tools will be used to aid in the interpretation of experimentally (NMR) obtained structural data. READ MORE

  6. 4. Applications of Structural Bioinformatics for the Structural Genomics Era

    Author : Marian Novotny; Gerard Kleywegt; Geoff Barton; Uppsala universitet; []
    Keywords : Bioinformatics; structural bioinformatics; fold comparison; left-handed helix; docking; solvent-accessible surface area; register shift; X-ray crystallography; Bioinformatik;

    Abstract : Structural bioinformatics deals with the analysis, classification and prediction of three-dimensional structures of biomacromolecules. It is becoming increasingly important as the number of structures is growing rapidly. READ MORE

  7. 5. Non-Steroidal Anti-Inflammatory Drugs in Cyclooxygenases 1 and 2 : Binding modes and mechanisms from computational methods and free energy calculations

    Author : Yasmin Shamsudin Khan; Johan Åqvist; Hugo Gutiérrez de Terán; Xavier Barril; Uppsala universitet; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; molecular dynamics simulations; binding free energy; molecular docking; cyclooxygenase; non-steroidal anti-inflammatory drugs; free energy perturbation; potentials of mean force;

    Abstract : Non-steroidal anti-inflammatory drugs (NSAIDs) are one of the most commonly used classes of drugs. They target the cyclooxygenases (COX) 1 and 2 to reduce the physiological responses of pain, fever, and inflammation. Due to their role in inducing angiogenesis, COX proteins have also been identified as targets in cancer therapies. READ MORE