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Showing result 1 - 5 of 20 swedish dissertations matching the above criteria.

  2. 1. Theoretical studies of protein-ligand binding

    Author : Majda Misini Ignjatovic; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Protein-ligand binding; MD; GIST; GCMC; FEP; Solvation; Entropy; Water; QM MM-FEP; Protein-ligand binding; MD; GIST; GCMC; FEP; Solvation; Entropy; Water; QM MM-FEP;

    Abstract : Understanding how drugs work is of great importance, since it can facilitate drug discovery, both time- and costwise. At the same time, it is important to have methods that can help predict how well does a potential drug molecule bind to its target. Computational methods can in many ways contribute to drug design process. READ MORE

  4. 2. Assessment of Computational Methods for Ligand Binding

    Author : Paulius Mikulskis; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; binding affinities; MM GBSA; MM PBSA; LIE; FEP; TI; BAR; protein-ligand complexes; drug design;

    Abstract : Most drugs act on biomacromolecules. The Cost of developing new drugs is very high. A method to accurately predict binding affinities would be very useful. READ MORE

  5. 3. Transport Properties and Durability of LCP and FRP materials for process equipment

    Author : Stefanie Römhild; Mikael Hedenqvist; Rodney Rychwalski; KTH; []
    Keywords : Liquid crystalline polymer LCP ; Vectra A950; disclination; annealing; transport properties; diffusion; lining; bonding; glass fibre reinforced plastics FRP ; thermoset; vinyl ester; novolac; water; water activity; sorption isotherm; long-term properties; FEP;

    Abstract : This thesis focuses on transport properties and durability of liquid crystalline polymers (LCP)and fibre reinforced plastics (FRP) with regard to application in industrial process equipment.In the first part of the study the possibility of using a thermotropic LCP of type Vectra A950as lining material for FRP process equipment was investigated. READ MORE

  6. 4. Deciphering the interplay between peripheral and central cytokine- and kynurenine pathways : importance for the pathophysiology of schizophrenia

    Author : Funda Orhan; Karolinska Institutet; Karolinska Institutet; []
    Keywords : ;

    Abstract : Growing evidence suggests a role of low-grade inflammation in the pathophysiology of schizophrenia, giving rise to a dysregulation in neurons containing dopamine and glutamate as well as γ-aminobutyric acid (GABA). In this thesis, a role of peripheral and brain-immune signaling molecules, as well as brain neurotransmitters, was investigated in a wellcharacterized cohort of first-episode psychosis (FEP) patients. READ MORE

  7. 5. 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