Sökning: "MD simulation"
Visar resultat 11 - 15 av 75 avhandlingar innehållade orden MD simulation.
11. Failure Prediction of Complex Load Cases in Sheet Metal Forming : Emphasis on Non-Linear Strain Paths, Stretch-Bending and Edge Effects
Sammanfattning : With the increased focus on reducing carbon emissions in today’s society, several industries have to overcome new challenges, where especially the automotive industry is under a lot of scrutiny to deliver improved and more environmentally friendly products. To meet the demands from customers and optimize vehicles aerodynamically, new cars often contain complex body geometries, together with advanced materials that are introduced to reduce the total vehicle weight. LÄS MER
12. Functional Modeling of Constraint Management in Aviation Safety and Command and Control
Sammanfattning : This thesis has shown that the concept of constraint management is instrumental in understanding the domains of command and control and aviation safety. Particularly, functional modeling as a means to address constraint management provides a basis for analyzing the performance of socio-technical systems. LÄS MER
13. Interactions in aqueous salt solutions : Atomistic modelling versus experiment
Sammanfattning : The research in this thesis investigates how atoms and molecules constituting aqueous salt solutions interact using computational approaches, namely Monte Carlo simulations and molecular dynamics simulations. In the first paper, an atomistic model was developed for aqueous solutions of sodium thiocyanate and potassium thiocyanate (NaSCN and KSCN). LÄS MER
14. Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins
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
15. Conformational studies of carbohydrates: MD simulation and NMR spectroscopy
Sammanfattning : This thesis describes various aspects of conformational studies of carbohydrates, from development of the methods by which experimental parameters are gathered to the application of NMR spectroscopy and MD simulation for the analysis of a disaccharide. Paper I describes the use of site-specific 13C labeling as a tool to resolve spectral overlap of 1H frequencies in a trisaccharide, allowing the measurement of important crossrelaxation rates and long-range couplings which were previously obscured. LÄS MER