Sökning: "molecular dynamics"

Visar resultat 1 - 5 av 1129 avhandlingar innehållade orden molecular dynamics.

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

    Författare :Michael Gatchell; Henning Zettergren; Henrik Cederquist; Henning Schmidt; Joachim Burgdörfer; Stockholms universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; PAHs; Fullernes; Reactions; Clusters; Interstellar Medium; Fragmentation; Non-Statistical Fragmentation; Collisions; Experiments; Molecular Dynamics; Density Functional Theory; fysik; Physics;

    Sammanfattning : 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. LÄS MER

  3. 2. Algorithms for Molecular Dynamics Simulations

    Författare :Fredrik Hedman; Aatto Laaksonen; Tom Darden; Stockholms universitet; []
    Nyckelord :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; Physical chemistry; Fysikalisk kemi;

    Sammanfattning : 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. LÄS MER

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

    Författare :Daniel Larsson; David van der Spoel; Modesto Orozco; Uppsala universitet; []
    Nyckelord :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;

    Sammanfattning : 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. LÄS MER

  5. 4. Ligand binding and enzyme catalysis studied by molecular dynamics simulations

    Författare :Tomas Hansson; Uppsala universitet; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Molecular biology; molecular dynamics simulation; free energy; linear response; drug design; empirical valence bond; HIV protease; protein tyrosine phosphatase; Molekylärbiologi; Molecular biology; Molekylärbiologi; molekylärbiologi; Molecular Biology;

    Sammanfattning : 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. LÄS MER

  7. 5. Molecular Dynamics Simulations of Biomimetic Carbohydrate Materials

    Författare :Qiong Zhang; Hans Ågren; Robert J. Woods; KTH; []
    Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; molecular dynamics simulation; carbohydrate; cellulose; xyloglucan; cyclodextrin; Molecular biology; Molekylärbiologi;

    Sammanfattning : The present thesis honors contemporary molecular dynamics simulation methodologies which provide powerful means to predict data, interpret observations and widen our understanding of the dynamics, structures and interactions of carbohydrate systems. With this as starting point my thesis work embarked on several cutting edge problems summarized as follows. LÄS MER