Search for dissertations about: "collective variable"

Showing result 1 - 5 of 7 swedish dissertations containing the words collective variable.

  1. 1. Molecular Recognition and Conformational Dynamics in Macromolecules

    Author : Soumendranath Bhakat; Biofysikalisk kemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Protein; ligand; host-guet; funnel metadynamics; MM PBSA; well-tempered metadynamics; collective variable; tyrosine; aspartic protease; local fluctuations; hydrogen exchange; time-lagged independent component analysis; principal component analysis; parallel-tempering;

    Abstract : Computational methods gained a widespread use in drug discovery. Understanding conformational dynamics of protein and mechanisms of protein-ligand binding are two major areas in drug discovery. Molecular dynamics (MD) simulation have been routinely used to study conformational dynamics of protein and mechanisms of protein-ligand binding. READ MORE

  2. 2. Statistical modelling and analyses of DNA sequence data with applications to metagenomics

    Author : Mariana Buongermino Pereira; Mariana Buongermino Pereira; Göteborgs universitet; Göteborgs universitet; Gothenburg University; []
    Keywords : NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; NATURAL SCIENCES; generalised hidden Markov models; gene abundance data; metagenomics; statistical modelling; bioinformatics; normalisation; DNA sequence data; bioinformatics;

    Abstract : Microorganisms are organised in complex communities and are ubiquitous in all ecosystems, including natural environments and inside the human gut. Metagenomics, which is the direct sequencing of DNA from a sample, enables studying the collective genomes of the organisms that are there present. READ MORE

  3. 3. Parental socialization and adolescent offending

    Author : Eva-Lotta Nilsson; Malmö högskola; []
    Keywords : Socialization; Family influences; Adolescent offending;

    Abstract : The overarching aim of this thesis is to extend the existing knowledge on how different aspects of parenting are associated with adolescent problem-related behaviors, such as offending. This relationship is illustrated in the four studies included in this thesis and has been conducted each with its own specific objective. READ MORE

  4. 4. Numerical simulation of kinetic effects in ionospheric plasma

    Author : Bengt Eliasson; Bertil Gustafsson; Uppsala universitet; []

    Abstract : In this thesis, we study numerically the one-dimensional Vlasov equation for a plasma consisting of electrons and infinitely heavy ions. This partial differential equation describes the evolution of the distribution function of particles in the two-dimensional phase space (x,v). READ MORE

  5. 5. Building crystals out of crystals : Synthesis, structure and magnetic properties of iron oxide nanoparticles and self-assembled mesocrystals

    Author : Erik Wetterskog; Lennart Bergström; Markus Niederberger; Stockholms universitet; []
    Keywords : NATURAL SCIENCES; NATURVETENSKAP; NATURVETENSKAP; NATURAL SCIENCES; iron oxide; nanoparticle; synthesis; self-assembly; characterization; electron microscopy; scattering; magnetic properties; materialkemi; Materials Chemistry;

    Abstract : This thesis is focused on the fabrication and characterization of self-assembled arrays of magnetic iron oxide (Fe3O4, γ-Fe2O3 and Fe1-xO) nanoparticles. The synthesis of spherical and cubic iron oxide nanocrystals, with sizes between 5 and 30 nm and narrow size distributions, is demonstrated, along with a rigorous morphological characterization of the cubic nanoparticles. READ MORE