Search for dissertations about: "molecular dynamics"

Showing result 1 - 5 of 829 swedish dissertations containing the words molecular dynamics.

  1. 1. Molecular Hole Punching Impulse Driven Reactions in Molecules and Molecular Clusters

    University dissertation from Stockholm : Department of Physics, Stockholm University

    Author : Michael Gatchell; Stockholms universitet.; [2016]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; PAHs; Fullernes; Reactions; Clusters; Interstellar Medium; Fragmentation; Non-Statistical Fragmentation; Collisions; Experiments; Molecular Dynamics; Density Functional Theory; Physics; fysik;

    Abstract : When molecules are excited by photons or energetic particles, they will cool through the emission of photons, electrons, or by fragmenting. Such processes are often thermal as they occur after the excitation energy has been redistributed across all degrees-of-freedom in the system. READ MORE

  2. 2. Ligand binding and enzyme catalysis studied by molecular dynamics simulations

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Tomas Hansson; Uppsala universitet.; [1998]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Molecular biology; molecular dynamics simulation; free energy; linear response; drug design; empirical valence bond; HIV protease; protein tyrosine phosphatase; Molekylärbiologi; NATURAL SCIENCES Biology Cell and molecular biology Molecular biology; NATURVETENSKAP Biologi Cell- och molekylärbiologi Molekylärbiologi; molekylärbiologi; Molecular Biology;

    Abstract : Molecular dynamics simulations and free energy calculations can be applied to biomolecular systems to predict ligand binding affinities. Combined with hybrid quantum-classical potential energy surfaces, such computations can also be used to probe enzymatic catalysis mechanisms. READ MORE

  3. 3. Algorithms for Molecular Dynamics Simulations

    University dissertation from Stockholm : Institutionen för fysikalisk kemi, oorganisk kemi och strukturkemi

    Author : Fredrik Hedman; Stockholms universitet.; [2006]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; MD; first principles molecular dynamics; quantum mechanics; liquid water; parallel algorithm; data parallel; MPI; Coulombic interaction; Ewald summation; nonuniform fast Fourier transform; FFT; FFTW; NFFT; ENUF; NATURAL SCIENCES Chemistry Physical chemistry; NATURVETENSKAP Kemi Fysikalisk kemi;

    Abstract : Methods for performing large-scale parallel Molecular Dynamics(MD) simulations are investigated. A perspective on the field of parallel MD simulations is given. Hardware and software aspects are characterized and the interplay between the two is briefly discussed. READ MORE

  4. 4. Exploring the Molecular Dynamics of Proteins and Viruses

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Daniel Larsson; Uppsala universitet.; [2012]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics; virus dynamics; capsid dissolution; satellite tobacco necrosis virus; satellite tobacco mosaic virus; virus genome structure; gas phase protein structure; water layer; micelle embedded protein; membrane protein; Chemistry with specialization in Biophysics; Kemi med inriktning mot biofysik;

    Abstract : Knowledge about structure and dynamics of the important biological macromolecules — proteins, nucleic acids, lipids and sugars — helps to understand their function. Atomic-resolution structures of macromolecules are routinely captured with X-ray crystallography and other techniques. READ MORE

  5. 5. Dynamics in Ceria and Related Materials from Molecular Dynamics and Lattice Dynamics

    University dissertation from Uppsala : Acta Universitatis Upsaliensis

    Author : Anders Gotte; Uppsala universitet.; [2006]
    Keywords : Inorganic chemistry; molecular dynamics; diffusion; surface dynamics; ionic surfaces; Oorganisk kemi;

    Abstract : In discussions of heterogeneous catalysis and other surface-related phenomena, the dynamical properties of the catalytic material are often neglected, even at elevated temperatures. An example is the three-way catalyst (TWC), used for treatment of exhaust gases from combustion engines operating at several hundred degrees Celsius. READ MORE