Search for dissertations about: "MOLECULAR-DYNAMICS"

Showing result 1 - 5 of 488 swedish dissertations containing the word MOLECULAR-DYNAMICS.

2. 1. Algorithms for Molecular Dynamics Simulations

   Author : Fredrik Hedman; Aatto Laaksonen; Tom Darden; Stockholms universitet; []
   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; Physical chemistry; 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. 2. Leveraging Intermediate Representations for High-Performance Portable Discrete Fourier Transform Frameworks : with Application to Molecular Dynamics

   Author : Måns Andersson; Stefano Markidis; Artur Podobas; Niclas Jansson; Ivy Bo Peng; Hartwig Anzt; KTH; []
   Keywords : Intermediate Representation; Discrete Fourier Transform; Fast Fourier Transform; Molecular Dynamics; Mellankod; diskret Fouriertransform; snabb Fouriertransform; Molekyldynamik;

   Abstract : The Discrete Fourier Transform (DFT) and its improved formulations, the Fast Fourier Transforms (FFTs), are vital for scientists and engineers in a range of domains from signal processing to the solution of partial differential equations.  A growing trend in Scientific Computing is heterogeneous computing, where accelerators are used instead or together with CPUs. READ MORE

5. 3. Molecular Dynamics Simulations of Fluid Lipid Membranes

   Author : Erik G. Brandt; Olle Edholm; Mats Wallin; Markus Deserno; KTH; []
   Keywords : NATURVETENSKAP; NATURAL SCIENCES; biological fluid dynamics; biomembranes; hydrodynamics; lipid bilayers; molecular dynamics; neutron spin echo;

   Abstract : Lipid molecules form thin biological membranes that envelop all living cells, and behave as two-dimensional liquid sheets immersed in bulk water. The interactions of such biomembranes with their environment lay the foundation of a plethora of biological processes rooted in the mesoscopic domain - length scales of 1-1000 nm and time scales of 1-1000 ns. READ MORE

6. 4. Deformation of cellulose allomorphs studied by molecular dynamics

   Author : Cyrus Djahedi; Lars Berglund; Stefan Lundmark; Margareta Åkerholm; KTH; []
   Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Cellulose; Polymer; Molecular Dynamics; Fiber- och polymervetenskap; Fibre and Polymer Science;

   Abstract : Cellulose-based materials draw their good mechanical properties from the cellu-lose crystal. Improved understanding of crystal properties could lead to a wider range of applications for cellulose-based materials, Cellulose crystals show high axial Youngs modulus. READ MORE

7. 5. Exploring the Molecular Dynamics of Proteins and Viruses

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