Sökning: "free energy of activation"

Visar resultat 1 - 5 av 69 avhandlingar innehållade orden free energy of activation.

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

    Författare :Willem Jespers; Hugo Gutiérrez-de-Terán; Johan Åqvist; Jonathan Essex; Uppsala universitet; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  3. 2. Understanding molecular mechanisms of protein tyrosine kinases by molecular dynamics and free energy calculations

    Författare :Yaozong Li; Kwangho Nam; Magnus Wolf-Watz; Amedeo Caflisch; Umeå universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; kinase; IRK; IGF-1RK; phosphorylation; activation loop; molecular dynamics; phosphoryl transfer; alchemical free energy; dynamical network; correlation map; PCA; motion projection; Gaussian softcore; free energy landscape; kinase catalysis;

    Sammanfattning : Background: Insulin receptor kinase (IRK) and Insulin-like growth factor 1 receptor kinase (IGF-1RK) are two important members in the large class of tyrosine kinase receptors. They play pivotalroles in the regulation of glucose homeostasis, cell proliferation, differentiation, motility, andtransformation. LÄS MER

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

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

    Sammanfattning : 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. LÄS MER

  5. 4. Molecular simulations of G protein-coupled receptors : A journey into structure-based ligand design and receptor function

    Författare :Pierre Matricon; Jens Carlsson; Bjørn Olav Brandsdal; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; G Protein-Coupled Receptor; Molecular Dynamics Simulations; Free Energy Perturbation; Ligand Binding; Fragment-Based Lead Discovery; Molecular Docking Screens; Homology Modeling; GPCR Activation Mechanism; Biology with specialization in Molecular Biotechnology; Biologi med inriktning mot molekylär bioteknik;

    Sammanfattning : The superfamily of G protein-coupled receptors (GPCRs) contains a large number of important drug targets. These cell surface receptors recognize extracellular signaling molecules, which stimulates intracellular pathways that play major roles in human physiology. LÄS MER

  7. 5. Conformationally Constrained Nucleosides : Design, Synthesis, and Biochemical Evaluation of Modified Antisense Oligonucleotides

    Författare :Oommen P. Varghese; Lars Engman; Jacek Stawinski; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Organic chemistry; chemically modified oligonucleotides; azetidine; aza-ENA-T; cyanomethylene locked; free energy of activation; diaxial interactions; chair conformation; stable duplex; human serum; snake venom phosphodiesterase; antisense agents; RNase H; Organisk kemi; Chemistry; Kemi;

    Sammanfattning : This thesis is concerned with synthesis, structure and biochemical analysis of chemically modified oligonucleotides with potential therapeutic applications. The three types of chemical modifications described here are: (a) A North-East locked 1',2'-azetidine nucleoside (b) A North locked 2',4'-cyanomethylene bridged nucleoside and (c) A 2',4'-aza-ENA-T nucleoside. LÄS MER