Sökning: "Free energy calculations"

Visar resultat 1 - 5 av 139 avhandlingar innehållade orden Free energy calculations.

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

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

    Sammanfattning : 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. LÄS MER

  3. 2. 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

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

    Författare :Yasmin Shamsudin Khan; Johan Åqvist; Hugo Gutiérrez de Terán; Xavier Barril; Uppsala universitet; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  5. 4. 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

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

    Författare :Johan Sund; Åqvist Johan; Javier Luque; Uppsala universitet; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER