Search for dissertations about: "molecular dynamics simulations"

Showing result 1 - 5 of 309 swedish dissertations containing the words molecular dynamics simulations.

  1. 1. 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

  2. 2. Structure, Dynamics and Thermodynamics of Liquid Water Insights from Molecular Simulations

    University dissertation from Stockholm : Department of Physics, Stockholm University

    Author : Kjartan Thor Wikfeldt; Stockholms universitet.; [2011]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Liquid water; supercooled water; diffraction; structure modeling; molecular dynamics; x-ray spectroscopy; EXAFS; SAXS; NATURAL SCIENCES Physics; NATURVETENSKAP Fysik; teoretisk fysik; Theoretical Physics;

    Abstract : Water is a complex liquid with many unusual properties. Our understanding of its physical, chemical and biological properties is greatly advanced after a century of dedicated research but there are still many unresolved questions. READ MORE

  3. 3. 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

  4. 4. Molecular structure and dynamics of liquid water Simulations complementing experiments

    University dissertation from Stockholm : Department of Physics, Stockholm University

    Author : Daniel Schlesinger; Stockholms universitet.; [2015]
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; liquid water; supercooled water; molecular simulation; evaporative cooling; Theoretical Physics; teoretisk fysik;

    Abstract : Water is abundant on earth and in the atmosphere and the most crucial liquid for life as we know it. It has been subject to rather intense research since more than a century and still holds secrets about its molecular structure and dynamics, particularly in the supercooled state, i. e. the metastable liquid below its melting point. READ MORE

  5. 5. 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