Search for dissertations about: "free energies"

Showing result 1 - 5 of 129 swedish dissertations containing the words free energies.

  2. 1. Free energy calculations of G protein-coupled receptor modulation : New methods and applications

    Author : Willem Jespers; Hugo Gutiérrez-de-Terán; Johan Åqvist; Jonathan Essex; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; G protein-coupled receptor; adenosine receptor; molecular dynamics; free energy perturbation; homology modeling; computer simulations; conformational selectivity; binding free energy.; Biology with specialization in Molecular Biotechnology; Biologi med inriktning mot molekylär bioteknik;

    Abstract : G protein-coupled receptors (GPCRs) are membrane proteins that transduce the signals of extracellular ligands, such as hormones, neurotransmitters and metabolites, through an intracellular response via G proteins. They are abundant in human physiology and approximately 34% of the marketed drugs target a GPCR. READ MORE

  4. 2. 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

  5. 3. Free-energy studies of ligand-binding affinities

    Author : Vilhelm Ekberg; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; free energy perturbation; drug design; ligand-binding affinity; entropy; molecular mechanics; molecular dynamics;

    Abstract : In drug discovery, it is of utmost importance to accurately calculate the free energies of binding ligands to various protein targets, such as enzymes and receptors. We have assessed and used computational tools for this aim, most of them based on molecular dynamics (MD) simulations. READ MORE

  6. 4. Atomic-scale investigation of interfacial structures in WC-Co at finite temperatures

    Author : Erik Fransson; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; complexions; phase diagrams; interfaces; force constants; cluster expansions; atomic-scale modeling; free energies; cemented carbides; WC--Co;

    Abstract : WC-Co cemented carbides combine superb hardness with high toughness making them ideal for usage in high-speed machining of steels and in wear resistance tools. These excellent mechanical properties are to a large extent dependent on the microstructure and thus the interfacial properties of the material. READ MORE

  7. 5. From Structure to Function with Binding Free Energy Calculations for Codon Reading, Riboswitches and Lectins

    Author : Johan Sund; Åqvist Johan; Javier Luque; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; binding free energy; ribosome; codon reading; release factor; mitochondrial translation; purine riboswitch; lectin; molecular dynamics; free energy perturbation; Biology with specialization in Structural Biology; Biologi med inriktning mot strukturbiologi;

    Abstract : Molecular association is part of many important processes in living cells. Computational methods for calculating binding free energies allows for a quantitative examination of biomolecular structures and hypotheses drawn from biochemical experiments. READ MORE