Sökning: "force field development"

Visar resultat 1 - 5 av 125 avhandlingar innehållade orden force field development.

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

    Författare :Stephanie Jephthah; Teoretisk kemi; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; 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

  2. 2. Poliser som utbildar poliser : Reflexivitet, meningsskapande och professionell utveckling

    Författare :Bengt Bergman; Lena Fritzén; Umeå universitet; []
    Nyckelord :police educator; pedagogy; reflection; meaning making; professional development; pedagogik; Education;

    Sammanfattning : This compilation thesis concerns how an educator task in Swedish police education context can be understood as individual and collective meaning making and professional development. The main actors in this thesis are police teachers, police supervisors and field training officers (FTOs), and they have a mutual task in educating new police officers and hence preparing for a complex occupation. LÄS MER

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

    Författare :Matthijs Klomp; Chalmers University of Technology; []
    Nyckelord :drive force distribution; drive force; vehicle handling; lateral grip; understeer; acceleration; steady-state cornering; vehicle dynamics; combined slip;

    Sammanfattning : 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. LÄS MER

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

    Författare :Rasmus Andersson; Chalmers University of Technology; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; hierarchical analysis; electrolytes; force field development; molecular dynamics; non-vehicular transport; multi-scale method; Lithium-ion batteries; genetic algorithms;

    Sammanfattning : 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. LÄS MER

  5. 5. Light interactions in flexible conjugated dyes

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

    Sammanfattning : 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. LÄS MER