Search for dissertations about: "Coarse graining"

Showing result 1 - 5 of 19 swedish dissertations containing the words Coarse graining.

2. 1. Multiscale simulations of soft matter: systematic structure-based coarse-graining approach

   Author : Alexander Mirzoev; Alexander Lyubartsev; Nico van der Vegt; Stockholms universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Multiscale modeling; Monte Carlo; Molecular dynamics; ion solution; lipid bilayer; coarse-graining; fysikalisk kemi; Physical Chemistry;

   Abstract : The soft matter field considers a wide class of objects such as liquids, polymers, gels, colloids, liquid crystals and biological macromolecules, which have complex internal structure and conformational flexibility leading to phenomena and properties having multiple spacial and time scales. Existing computer simulation methods are able to cover these scales, but with different resolutions, and ability to link them together performing a multiscale simulation is highly desirable. READ MORE

4. 2. Coarse Graining Monte Carlo Methods for Wireless Channels and Stochastic Differential Equations

   Author : Håkon Hoel; Anders Szepessy; Ola Hössjer; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Coarse graining; Monte Carlo Methods; Stochastic processes; Numerical analysis; Numerisk analys;

   Abstract : This thesis consists of two papers considering different aspects of stochastic process modelling and the minimisation of computational cost. In the first paper, we analyse statistical signal properties and develop a Gaussian pro- cess model for scenarios with a moving receiver in a scattering environment, as in Clarke’s model, with the generalisation that noise is introduced through scatterers randomly flip- ping on and off as a function of time. READ MORE

5. 3. Deriving coarse grained descriptions of particle based simulations

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

   Abstract : 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. READ MORE

6. 4. Coarse-grained and atomistic modelling of phosphorylated intrinsically disordered proteins

   Author : Ellen Rieloff; Beräkningskemi; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; intrinsically disordered proteins; phosphorylation; simulations; Monte Carlo; molecular dynamics; coarse-graining; atomistic; statherin; small-angle X-ray scattering; circular dichroism;

   Abstract : 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. READ MORE

7. 5. Estimating Effective Interactions from Particle Trajectories

   Author : Kolbjörn Tunström; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Mori-Zwanzig projection; Force matching; United atoms; Multi-scale molecular dynamics; Coarse-graining; Molecular dynamics thermostat; Inverse Monte Carlo; Dissipative particle dynamics; Swarming;

   Abstract : The theoretical and practical understanding of molecular systems is strongly dependent on computer simulations. All-atom molecular dynamics techniques are capable of sim- ulating systems on the scale of millions of particles up to about 100 ns. READ MORE