Search for dissertations about: "FEP"

Showing result 11 - 15 of 20 swedish dissertations containing the word FEP.

  2. 11. Computational prediction of receptor-ligand binding affinity in drug discovery

    Author : John Marelius; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Cell and molecular biology; computer-aided ligand design; molecular dynamics simulation; linear interaction energy; free energy perturbation; scoring function; dihydrofolate reductase; thrombin; serine proteases; Cell- och molekylärbiologi; Cell and molecular biology; Cell- och molekylärbiologi; Molecular Biotechnology; molekylär bioteknik avd f jonfysik ;

    Abstract : The evaluation of inhibition constants or, more generally, receptor-ligand binding affinities is a crucial part of the drug discovery process. Chemical synthesis and affinity screening is only affordable for a limited number of compounds. This makes computational methods to predict binding affinities of candidate ligands highly desirable. READ MORE

  4. 12. Molecular Simulation of Enzyme Catalysis and Inhibition

    Author : Sinisa Bjelic; Johan Åqvist; Adrian J. Mulholland; Uppsala universitet; []
    Keywords : Theoretical chemistry; enzyme catalysis; enzyme inhibition; computer simulations; molecular dynamics; empirical valence bond method; structure-based inhibitor design; Teoretisk kemi;

    Abstract : The reaction mechanisms for the hemoglobin degrading enzymes in the Plasmodium falciparum malaria parasite, plasmepsin II (Plm II) and histo-aspartic protease (HAP), have been analyzed by molecular simulations. The reaction free energy profiles, calculated by the empirical valence bond (EVB) method in combination with molecular dynamics (MD) and free energy perturbation (FEP) simulations are in good agreement with experimental data. READ MORE

  5. 13. Nuclear hormone receptors studied by molecular dynamics computer simulations

    Author : Peter Carlsson; Karolinska Institutet; Karolinska Institutet; []
    Keywords : Nuclear hormone receptor; glucocorticoid; molecular dynamics; simulation; ligand; coactivator; protein; solvation;

    Abstract : Nuclear hormone receptors form a super family of homologous transcription factors. The liganddependent nuclear receptors are important drug targets controlling metabolic and inflammatory disorders, amongst others. READ MORE

  6. 14. 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

  7. 15. First episode psychosis and outcome : findings from a Swedish multi-centre study

    Author : Maria Mattsson; Karolinska Institutet; Karolinska Institutet; []
    Keywords : First Episode Psychosis; schizophrenia; long-term outcome; predictors; satisfaction with care;

    Abstract : The Parachute Project was a Swedish multi-centre project that included 175 First Episode Psychosis patients who were followed over five years. The aim was to provide need adapted care with low medication and based on out-patient support in order to positively affect long-term outcome. READ MORE