Sökning: "Coarse-grained modeling"

Visar resultat 1 - 5 av 15 avhandlingar innehållade orden Coarse-grained modeling.

  1. 1. 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. 2. Modeling and simulation of intrinsically disordered proteins

    Författare :Joao Henriques; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Intrinsically disordered proteins; Coarse-grained models; Atomistic models; Metropolis Monte Carlo simulations; Molecular dynamics simulations; Sampling; Conformational analysis; Charge regulation; Surface adsorption;

    Sammanfattning : This work is primarily about the development, validation and application of computer simulation models for intrinsically disordered proteins, both in solution and in the presence of uniformly charged, ideal surfaces. The models in question are either coarse-grained or atomistic in nature, and their applications are dependent on the specific purpose of each study. LÄS MER

  4. 3. Electrostatically Driven Structure Formation in Clay Dispersions

    Författare :Maria Jansson; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Lera; Montmorillonit; Laponite®; Taktoid; Anisotropi; Överladdning; Interkalering; Grov korninga modeller; MD simuleringar; MC simuleringar; SAXS; Svälltryck; zeta-potential; Clay; Montmorillonite; Laponite®; Nanoplatelets; Tactoid; Anisotropy; Overcharging; Intercalation; Coarse-grained modeling; MD simulations; MC simulations; SAXS; Swelling pressure; zeta-potential;

    Sammanfattning : Clay minerals consist of clay platelets, which are anisotropic in both size and charge, and these can form a lamellar structure depending on the size, making it a seemingly perfect model system for an electrical double layer. The situation is however, from a structural point, slightly less ideal. LÄS MER

  5. 4. Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins

    Författare :Stephanie Jephthah; Beräkningskemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; force field; Monte Carlo; coarse-grained modeling; simulation; intrinsically disordered protein; histatin 5; small-angle x-ray scattering; circular dichroism; atomistic MD simulations; all-atom protein models;

    Sammanfattning : The main goal of this compilation thesis has been to investigate the conformational ensemble of the intrinsically disordered protein (IDP) histatin 5 by using a mixture of experimental and computational techniques including, but not limited to, small-angle X-ray scattering (SAXS), circular dichroism (CD) spectroscopy, atomistic molecular dynamics (MD) simulations, and coarse-grained Monte Carlo (MC) simulations. Histatin 5 is a peptide of particular interest for two reasons. LÄS MER

  7. 5. Molecular Modeling of Cardiolipin

    Författare :Martin Dahlberg; Arnold Maliniak; Richard W. Pastor; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Physical chemistry; Fysikalisk kemi; fysikalisk kemi; Physical Chemistry;

    Sammanfattning : Biological membranes are assembled from many different lipids. Our understanding of membrane function and morphology is dependent on linking the properties of the lipids to the properties of the membranes. LÄS MER