Sökning: "atomistic simulations"

Visar resultat 1 - 5 av 90 avhandlingar innehållade orden atomistic simulations.

  1. 1. 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

  3. 2. Atomistic simulations of defects

    Författare :Nils Sandberg; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik;

    Sammanfattning : .... LÄS MER

  4. 3. Atomistic simulations of lattice defects

    Författare :Mattias Forsblom; Grimvall Göran; Kai Nordlund; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Theoretical physics; Teoretisk fysik; Physics; Fysik;

    Sammanfattning : Mechanical properties of solids are governed by crystal imperfections. Computational materials science is largely concerned with the modelling of such defects, e.g. their formation, migration, and interaction energies. LÄS MER

  5. 4. Atomistic computer simulations of lipid bilayers

    Författare :Jakob Wohlert; Olle Edholm; Siewert-Jan Marrink; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physics; Fysik;

    Sammanfattning : Computer simulation has become an important tool for the study of biomolecular systems. This thesis deals with molecular dynamics simulations of one-component lipid bilayers, which may serve as models for biological membranes. LÄS MER

  7. 5. Interactions in aqueous salt solutions : Atomistic modelling versus experiment

    Författare :Vidar Aspelin; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; statistisk mekanik; molekylär modellering; MD simuleringar; MC simuleringar; statistical mechanics; molecular simulation; MD simulations; MC simulations; Kirkwood-Buff theory; Hofmeister series;

    Sammanfattning : The research in this thesis investigates how atoms and molecules constituting aqueous salt solutions interact using computational approaches, namely Monte Carlo simulations and molecular dynamics simulations. In the first paper, an atomistic model was developed for aqueous solutions of sodium thiocyanate and potassium thiocyanate (NaSCN and KSCN). LÄS MER