Search for dissertations about: "binding modes"

Showing result 1 - 5 of 79 swedish dissertations containing the words binding modes.

  1. 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

  2. 2. On semirigid binuclear ruthenium complexes and DNA : binding modes and kinetics

    Author : Fredrik Westerlund; Chalmers University of Technology; []
    Keywords : binding kinetics; polarized light spectroscopy; threading; intercalation; SDS-sequestered dissociation; FRET; DNA; ruthenium complexes;

    Abstract : .... READ MORE

  3. 3. Protein Interactions: Electrostatics and Ligand Binding

    Author : Ingemar André; Biofysikalisk kemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular biophysics; Molekylär biofysik; secondary structure formation; protein GB1; pKa values; pH stability; NMR; electrostatic interactions; M proteins; calbindin D9k; calcium binding; cooperativity; calmodulin; calbindin D28k;

    Abstract : This thesis deals with Ca2+ binding to proteins, electrostatic interactions in and between proteins as well as inter- and intramolecular interactions. A computer program was developed to determine Ca2+ binding constants from experimental titration data of proteins. READ MORE

  4. 4. Computational prediction of ligand binding in peptide G-protein coupled receptors

    Author : Silvana Vasile; Hugo Gutiérrez-de-Terán; Johan Åqvist; Herman Van Vlijmen; Uppsala universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; GPCR; neuropeptide Y; angiotensin II receptor; molecular dynamics; free energy perturbation; homology modelling; computer simulations; peptide binding; peptidomimetics; binding free energy.;

    Abstract : G-protein coupled receptors (GPCRs) are a superfamily of membrane receptors involved in a wide variety of biological processes, and their malfunction is associated with many diseases. Consequently, GPCRs are targeted by one-third of the drugs on the market, and constitute the focus of active public and private research in the search of more effective drugs. READ MORE

  5. 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 : ENGINEERING AND TECHNOLOGY; TEKNIK OCH TEKNOLOGIER; 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