Sökning: "Coarse-grained simulations"

Visar resultat 16 - 20 av 43 avhandlingar innehållade orden Coarse-grained simulations.

1. 16. Simulations of Simple Fluids and Surface Forces

   Författare :Martin Trulsson; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular modeling; Surface Forces; Dielectric Constant; Charge Capacitance; Charge Regulation; Hypersphere; Statistical mechanics; Intermolecular interactions; Col- loidal Stability; Simulations; Fluids;

   Sammanfattning : A considerable part of all chemistry in nature and in industry occurs in solvents. Sol- vents affect both the interactions and the reactions of the particles immersed in them. The work in this thesis concerns the properties of ionic and polar solvents, as well as the interactions between solutes and/or dispersed particles. LÄS MER

3. 17. Modelling the Protein-DNA Interface

   Författare :Malin Lüking; Shina C. Lynn Kamerlin; Ehmke Pohl; Uppsala universitet; []
   Nyckelord :Protein-DNA interactions; Molecular Dynamics; Coarse-grained simulations; gene regulation; Biokemi; Biochemistry;

   Sammanfattning : Protein-DNA interactions are crucial to life. Several millions of DNA base pair steps are organ- ised, read and protected by proteins in every cell. Protein-DNA interactions must be specific, controllable and reasonably fast. Understanding how these features coexist is one of the great challenges for biochemists and molecular biologists. LÄS MER

4. 18. WC grain growth during sintering of cemented carbides : Experiments and simulations

   Författare :Karin Mannesson; John Ågren; Annika Borgenstam; Håkan Engqvist; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Cemented carbide; Grain growth; Abnormal grain growth; Image analysis; Modeling; 3-D grain size distribution; Inverse Saltykov; Materials science; Teknisk materialvetenskap;

   Sammanfattning : Cemented carbides are composite materials consisting of a hard carbide and a ductile binder. They are powdermetallurgically manufactured, where liquid-phase sintering is one of the main steps. The most common cemented carbide consists of WC and Co and it is widely used for cutting tools. LÄS MER

5. 19. Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins

   Författare :Stephanie Jephthah; Beräkningskemi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; force field; Monte Carlo; coarse-grained modeling; simulation; intrinsically disordered protein; histatin 5; small-angle x-ray scattering; circular dichroism; atomistic MD simulations; all-atom protein models;

   Sammanfattning : The main goal of this compilation thesis has been to investigate the conformational ensemble of the intrinsically disordered protein (IDP) histatin 5 by using a mixture of experimental and computational techniques including, but not limited to, small-angle X-ray scattering (SAXS), circular dichroism (CD) spectroscopy, atomistic molecular dynamics (MD) simulations, and coarse-grained Monte Carlo (MC) simulations. Histatin 5 is a peptide of particular interest for two reasons. LÄS MER

7. 20. Deriving effective forces for mesoscopic particle simulations

   Författare :Johan Nyström; Chalmers tekniska högskola; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Coarse graining; Boids; Force covariance; Mori-Zwanzig projection; Dissipative particle dynamics; Force matching; Flocking.;

   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. This is hard for systems of mesoscopic size (proteins, membranes etc. LÄS MER