Sökning: "free energy calculation"

Visar resultat 1 - 5 av 51 avhandlingar innehållade orden free energy calculation.

  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. Functional nanocomposites for advanced fuel cell technology and polygeneration

    Författare :Rizwan Raza; Bin Zhu; Torsten Fransson; Mahmut D. MAT; KTH; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Polygeneration; advanced fuel cell; functional materials; ceria-carbonate nanocomposites; multi-fuelled; electrolyte free fuel cell; SRA - Energy; SRA - Energi;

    Sammanfattning : In recent decades, the use of fossil fuels has increased exponentially with a corresponding sharp increase in the pollution of the environment. The need for clean and sustainable technologies for the generation of power with reduced or zero environment impact has become critical. LÄS MER

  4. 3. Computational Methods for Calculation of Ligand-Receptor Binding Affinities Involving Protein and Nucleic Acid Complexes

    Författare :Martin Almlöf; Johan Åqvist; Chris Oostenbrink; Uppsala universitet; []
    Nyckelord :Theoretical chemistry; computer simulations; molecular dynamics; linear interaction energy; binding free energy; linear response; protein-protein interactions; structure-based design; point mutations; hot spots; solvation free energy; Teoretisk kemi;

    Sammanfattning : The ability to accurately predict binding free energies from computer simulations is an invaluable resource in understanding biochemical processes and drug action. Several methods based on microscopic molecular dynamics simulations exist, and in this thesis the validation, application, and development of the linear interaction energy (LIE) method is presented. LÄS MER

  5. 4. Methods and Tools for Analysis and Optimization of Power Plants

    Författare :Mohsen Assadi; Kraftverksteknik; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Energy research; Gas turbine; Pre-design; Heat and mass balance; Energiforskning;

    Sammanfattning : Modern societies' functionality is strongly dependent on the electricity. Efficient, environment friendly, and economical power production has been in focus for a long time. LÄS MER

  7. 5. Study of the reduction of particle emissions and borate black liquor gasification in bioenergy systems

    Författare :Sylvain Leduc; []
    Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Energiteknik; Energy Engineering;

    Sammanfattning : The use of biofuel for district heating and for electricity generation is expected to increase consistently in the coming decades due to the neutral impacts on the greenhouse gases. Domestic wood boilers are first studied in this thesis. The particle emissions from these boilers are high and encounter health problems. LÄS MER