Sökning: "coarse-grained model"

Visar resultat 6 - 10 av 48 avhandlingar innehållade orden coarse-grained model.

  1. 6. Anisotropic Protein Interactions in Salt Solutions and at Interfaces: Coarse Grained Modeling

    Författare :Anil Kurut Sabanoglu; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Anisotropic interactions; protein electrostatics; phase association; surface adsorption; coarse grained models; Monte Carlo simulations;

    Sammanfattning : Anisotropic protein interactions have a strong orientation dependence resulting from an uneven distribution of charged and hydrophobic residues on the protein surface. They play an important role in protein behaviors such as protein association, surface adsorption and phase separation. LÄS MER

  3. 7. Assessing self-association of intrinsically disordered proteins by coarse-grained simulations and SAXS

    Författare :Ellen Rieloff; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Intrinsically disordered proteins; Self-association; Coarse-grained modelling; Monte Carlo simulations; Small-angle X-ray scattering SAXS ; statherin;

    Sammanfattning : This research investigates the behavior of intrinsically disordered proteins (IDPs) in solution, especially the self-associating saliva protein Statherin, by a combined computational and experimental approach. For the computational part, a bead necklace model previously parameterised for Histatin 5 was used. LÄS MER

  4. 8. Coarse-grained and atomistic modelling of phosphorylated intrinsically disordered proteins

    Författare :Ellen Rieloff; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; intrinsically disordered proteins; phosphorylation; simulations; Monte Carlo; molecular dynamics; coarse-graining; atomistic; statherin; small-angle X-ray scattering; circular dichroism;

    Sammanfattning : Intrinsically disordered proteins (IDPs) are involved in many biological processes such as signalling, regulation and recognition. One of the main questions regarding IDPs is how sequence, structure and function are related. LÄS MER

  5. 9. Swelling and Microstructure of Nanoplatelet Systems

    Författare :Axel Thuresson; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Nanoplatelets; Model clay system; Coarse grained models; Statistical mechanics; MC simulations; MD simulations; SAXS; Cryo-TEM; Laponite; Montmorillonite; Swelling; Tactoid;

    Sammanfattning : Many clay minerals consist of charged nanoplatelets that swell in an aqueous solution. The swelling and the microstructure depend on the type of clay mineral but are also dependent on, for example, the ionic composition and the temperature of the solution. LÄS MER

  7. 10. Development of large-scale molecular and nanomaterial models

    Författare :Mikhail Ivanov; Alexander P. Lyubartsev; Arnold Maliniak; Herre Jelger Risselada; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular simulations; Coarse-grained models; Lipids; TiO2 surface; Machine learning; Physical Chemistry; fysikalisk kemi;

    Sammanfattning : Molecular simulations can access unique atomic-scale information about new materials, pharmaceuticals, and biological environments, making cost-effective predictions and aiding experimental studies. They are particularly useful for describing the mechanisms of nanoscale phenomena and the biological/inorganic interfaces. LÄS MER