Search for dissertations about: "force field development"

Showing result 1 - 5 of 125 swedish dissertations containing the words force field development.

2. 1. Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins

   Author : Stephanie Jephthah; Beräkningskemi; []
   Keywords : 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;

   Abstract : 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. READ MORE

4. 2. On Drive Force Distribution and Road Vehicle Handling - A Study of Understeer and Lateral Grip

   Author : Matthijs Klomp; Chalmers tekniska högskola; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; drive force distribution; drive force; vehicle handling; lateral grip; understeer; acceleration; steady-state cornering; vehicle dynamics; combined slip;

   Abstract : Computer controlled vehicle sub-systems aimed to support drivers in various drivingsituations are rapidly increasing in number and sophistication. These systemshave evolved from anti-lock braking and traction control systems, to electronic stabilitycontrol. READ MORE

5. 3. Accurate Force Fields for Spectroscopic Studies of Protein–Ligand Interactions and Self-Assembly Structures

   Author : Yogesh Todarwal; Patrick Norman; Daniel Escudero; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular Dynamics Simulations; Force Field Parametrization; Density Functional Theory; Host-Guest Chemistry; Self-Assembly Systems; Neurodegenerative Diseases; Supramolecular Chemistry; Fluorescent Ligands; Oligothiophenes; Cyclonaphthodithiophene Diimides; Sulfonimidamide Organogelators; Helicenes.; Theoretical Chemistry and Biology; Teoretisk kemi och biologi;

   Abstract : The computational prediction of complex molecular behaviors is an essen- tial component of modern chemistry, as it provides a faster and more cost- effective way to explore molecular interactions that may be difficult or even impossible to study experimentally. Molecular dynamics (MD) simulations of- ten serve as a valuable tool for such predictions; however, their accuracy is inherently dependent on the force field (FF) parameters employed. READ MORE

6. 4. Novel Multi-Scale Modeling Framework for Structure and Transport in Complex Battery Electrolytes

   Author : Rasmus Andersson; Chalmers tekniska högskola; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; hierarchical analysis; electrolytes; force field development; molecular dynamics; non-vehicular transport; multi-scale method; Lithium-ion batteries; genetic algorithms;

   Abstract : Affordable high energy rechargeable batteries are crucial for further electrification of the transport sector, which is necessary in order to contribute to limit our CO2 emissions to acceptable levels. While today’s lithium-ion batteries (LIBs) have indeed initiated the electrification of the transportation section successfully, electric vehicles are still expensive and typically have ranges limited to ca. READ MORE

7. 5. Light interactions in flexible conjugated dyes

   Author : Jonas Sjöqvist; Patrick Norman; Per-Olof Åstrand; Linköpings universitet; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; force field; molecular dynamics; QM MM; solvation effects; absorption spectroscopy; fluorescence spectrosocopy; infrared spectroscopy; Raman spectroscopy; stokes shift; conjugated polyelectrolytes;

   Abstract : In this thesis methodological developments have been made for the description of flexible conjugated dyes in room temperature spectrum calculations.The methods in question target increased accuracy and efficiency by combining classical molecular dynamics (MD) simulations with time-dependent response theory spectrum calculations. READ MORE