Search for dissertations about: "Molecular dynamics"
Showing result 1 - 5 of 1118 swedish dissertations containing the words Molecular dynamics.
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1. Molecular Hole Punching : Impulse Driven Reactions in Molecules and Molecular Clusters
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
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2. Algorithms for Molecular Dynamics Simulations
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
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3. Exploring the Molecular Dynamics of Proteins and Viruses
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
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4. Ligand binding and enzyme catalysis studied by molecular dynamics simulations
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
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5. Molecular Dynamics Simulations of Biomimetic Carbohydrate Materials
Abstract : 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. READ MORE