Search for dissertations about: "polarizable force fields"
Found 5 swedish dissertations containing the words polarizable force fields.
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1. Alexandria: A General Drude Polarizable Force Field with Spherical Charge Density
Abstract : Molecular-mechanical (MM) force fields are mathematical functions that map the geometry of a molecule to its associated energy. MM force fields have been extensively used for an atomistic view into the dynamic and thermodynamics of large molecular systems in their condensed phase. READ MORE
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2. A first-principles approach to protein–ligand interaction
Abstract : It is still impossible to make an accurate, purely theoretical prediction of the free energy of a ligand binding to a protein in aqueous environment. The two main problems are the immense number of nuclear configurations contributing to the binding free energy and the impossibility to apply accurate quantum-chemical methods to such a large system, even for a single configuration. READ MORE
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3. Light interactions in flexible conjugated dyes
Abstract : In this thesis methodological developments have been made for the description of flexible conjugated dyes in room temperature spectrum calculations.The methods in question target increased accuracy and efficiency by combining classical molecular dynamics (MD) simulations with time-dependent response theory spectrum calculations. READ MORE
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4. Tales from the Sweet Side of Life : Structure and dynamics of carbohydrate-based systems
Abstract : The field of glycomics has experienced significant developments in the last few decades, revealing a profound and elaborate language behind the intrinsic complexity of the glycans structures. This ‘sugar code’ is at the basis of intercellular interaction and recognition. For this language to be understood, its chemical basis must be unveiled. READ MORE
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5. Atomic decomposition of molecular properties
Abstract : In this thesis, new methodology of computing properties aimed for multipleapplications is developed. We use quantum mechanics to compute propertiesof molecules, and having these properties as a basis, we set up equations basedon a classical reasoning. READ MORE