Search for dissertations about: "Coarse-grained simulations"

Showing result 1 - 5 of 43 swedish dissertations containing the words Coarse-grained simulations.

  2. 1. Electrostatic Interactions in Coarse-Grained Simulations : Implementations and Applications

    Author : Yong-Lei Wang; Aatto Laaksonen; Christian Holm; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; dissipative particle dynamics; electrostatic interaction; ionic liquid; coarse-grained model; fysikalisk kemi; Physical Chemistry;

    Abstract : 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. READ MORE

  4. 2. Coarse-Grained Modelling of Protein Adsorption

    Author : Kristin Hyltegren; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; intrinsically disordered proteins; histatin 5; fibrinogen; protein adsorption; nanotopography; ellipsometry; Monte Carlo simulations; Coarse-grained modelling; charge regulation;

    Abstract : 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. READ MORE

  5. 3. Coarse-Grained Models of Ionic Solutions

    Author : Ryan Szparaga; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Monte Carlo; Classical Density Functional Theory; Coarse-Grained Models; Ionic Liquids; Prewetting; Capillary Condensation; Electric Double Layer; Differential Capacitance.;

    Abstract : 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. READ MORE

  6. 4. PROTEIN FOLD SWITCHING IN COARSE-GRAINED MODELS

    Author : Christian Holzgräfe; Beräkningsbiologi och biologisk fysik - Genomgår omorganisation; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Fysicumarkivet A:2014:Holzgräfe; coarse-grained model; protein folding; evolution; fold switching;

    Abstract : 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. READ MORE

  7. 5. Assessing self-association of intrinsically disordered proteins by coarse-grained simulations and SAXS

    Author : Ellen Rieloff; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Intrinsically disordered proteins; Self-association; Coarse-grained modelling; Monte Carlo simulations; Small-angle X-ray scattering SAXS ; statherin;

    Abstract : 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. READ MORE