Sökning: "Molecular modeling"

Visar resultat 11 - 15 av 391 avhandlingar innehållade orden Molecular modeling.

  1. 11. 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

  3. 12. Elements of modeling nanoparticle growth: Surface thermodynamics and dispersive interactions

    Författare :Joakim Löfgren; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; density functional theory; growth mechanism; gold nanorods; dispersive interactions; molecular dynamics; van der Waals forces; thermodynamics; CTAB; anisotropic nanoparticles; modeling; surface phase diagram;

    Sammanfattning : Metal nanoparticles have in recent decades been the subject of intense research owing to their wide range of size and shape-dependent properties, which makes them interesting candidates for a variety of applications. Gold nanorods represent a particularly intriguing type of particle due to their tunable plasmonic properties. LÄS MER

  4. 13. Molecular epidemiology approach : nested case-control studies in glioma and lymphoid malignancies

    Författare :Florentin Späth; Beatrice S. Melin; Carl Wibom; Ann Sofie Johansson; Ingvar Bergdahl; Ola Landgren; Umeå universitet; []
    Nyckelord :MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Glioma; B cell lymphoma; multiple myeloma; risk; repeated samples; prospective longitudinal study; nested case-control study; circulating sEGFR and sERBB2; circulating immune markers and growth factors; marker disease association; disease progression; NSHDS; Janus; linear mixed modeling; epidemiologi; Epidemiology; Oncology; onkologi;

    Sammanfattning : BACKGROUND: Nested case-control studies aim to link molecular markers with a certain outcome. Repeated prediagnostic samples may improve the evaluation of marker-disease associations. However, data regarding the benefit of repeated samples in such studies are sparse. LÄS MER

  5. 14. Theoretical Modeling of Intra- and Inter-molecular Charge Transport

    Författare :Lili Lin; Yi Luo; Alessandro Troisi; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; charge transport; molecular junction; organic molecular materials; Green s function; first-principles simulation; SRA - Transport; SRA - Transport;

    Sammanfattning : This thesis focuses on theoretical study of charge transportproperties in molecular systems. The understanding of the transportprocess and mechanism in molecular systems is essential forthe design of new functional molecular materials and molecularelectronic devices. LÄS MER

  7. 15. Structure and chemical ordering in metallic nanoparticles from atomic scale modeling

    Författare :Magnus Rahm; Chalmers tekniska högskola; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; nanoparticles; regular truncated octahedron; chemical ordering; nanoparticle shapes; molecular dynamics; icosahedron; Monte Carlo; modeling; Marks decahedron; nanoparticle structures;

    Sammanfattning : In the last decades, a wide range of attractive properties have put metallic nanoparticles in the spotlight. These properties, often related to optical response and catalytic performance, are to a large extent dependent on structure and chemical ordering, that is, the distribution of elements in the nanoparticle. LÄS MER