Sökning: "Coarse-grained simulations"

Visar resultat 6 - 10 av 43 avhandlingar innehållade orden Coarse-grained simulations.

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. Deriving coarse grained descriptions of particle based simulations

   Författare :Johan Nyström; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Coarse graining; Mori-Zwanzig projection; Dissipative particle dynamics;

   Sammanfattning : In the field of molecular simulations, the long standing aim has been to study mechanisms that cannot easily be observed in experiments or understood in terms of more abstract models. Fully detailed molecular dynamics simulations can be extremely successful in many areas, but when applied to mesoscopic systems with a large number of molecules, the time and length scales on which important phenomena take place are often far beyond what is feasible to simulate with modern computers. 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. Theoretical Studies Using Simple Ionic Liquid Models

   Författare :Hongduo Lu; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Room Temperature Ionic Liquids; Coarse-Grained Models; Differential Capacitance; Monte Carlo; Classical Density Functional Theory; Room Temprerature Ionic Luqids; coarse-grained model; differential capacitance; Monte Carlo simulation; Classical Density Functional Theory;

   Sammanfattning : Room Temperature Ionic Liquids (RTILs) are organic salts that melt below 100 degrees Celsius. The advantages of RTILs, such as high ionic concentrations and low melting points, promote several potential applications. For instance, RTILs could be utilized in manufacturing energy storage devices, and as efficient solvents. LÄS MER

7. 10. 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