Sökning: "Coarse-grained simulations"

Visar resultat 11 - 15 av 43 avhandlingar innehållade orden Coarse-grained simulations.

1. 11. Evaluation of the Tactoid Formation in Clay Systems

   Författare :Maria Jansson; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Lera; Montmorillonit; Nano-plattor; Taktoider; Anisotropi; Grov korninga modeller; MD simuleringar; MC simuleringar; SAXS; Svälltryck; Clay; Montmorillonite; Nanoplatelets; Tactoid; Anisotropy; Coarse-grained models; MD simulations; MC simulations; SAXS; Swelling pressure;

   Sammanfattning : Clay minerals consist of anisotropic nanoplatelets where the majority of the clay minerals are highly charged, and thus, swell in aqueous solution. The structure and swelling depend on the type of clay mineral, and also on the ionic composition, and temperature. LÄS MER

3. 12. 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

4. 13. Modelling Biomolecular Interactions of Protein Solutions : Combining Theories and Experiments

   Författare :Marco Polimeni; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Molecular modelling; Protein Solutions; Bio-inorganic Interfaces; Coarse-Grained Models; All-Atom Models; MC simulations; MD simulations; Light Scattering LS ; Small-angle X-ray scattering SAXS ;

   Sammanfattning : Nowadays, interactions of proteins in salt solutions and at the interface with inorganic surfaces are widely investigated as their understanding has numerous applications in medical, pharmaceutical, and biotechnological industries. However, studying these interactions is a complex task that requires appropriate strategies. LÄS MER

5. 14. 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

7. 15. 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