Sökning: "Coarse-grained simulations"
Visar resultat 1 - 5 av 42 avhandlingar innehållade orden Coarse-grained simulations.
1. Electrostatic Interactions in Coarse-Grained Simulations : Implementations and Applications
Sammanfattning : Electrostatic interactions between charged species play a prominent role in determining structures and states of physical system, leading to important technological and biological applications. In coarse-grained simulations, accurate description of electrostatic interactions is crucial in addressing physical phenomena at larger spatial and longer temporal scales. LÄS MER
2. Coarse-Grained Modelling of Protein Adsorption
Sammanfattning : The adsorption of proteins is a very common phenomenon, happening almost always when a protein solution comes into contact with a solid. However, it is far from always clear what the results of adsorption will be in terms of adsorbed amount, protein orientation, and protein conformation. LÄS MER
3. Coarse-Grained Models of Ionic Solutions
Sammanfattning : Room-temperature ionic liquids (RTILs) are compounds composed entirely of ions, which are liquid at temperatures below 100 degrees Celsius. Their high ionic strength and strong coupling make them useful for a number of applications, e.g. as electrolytes in supercapacitors. LÄS MER
4. PROTEIN FOLD SWITCHING IN COARSE-GRAINED MODELS
Sammanfattning : Proteins carry out the instructions encoded in genes and are crucial for many important tasks in the living organism. Often the specific three dimensional structure, or fold, of a protein enables it to carry out a given task. LÄS MER
5. Assessing self-association of intrinsically disordered proteins by coarse-grained simulations and SAXS
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