Search for dissertations about: "Atomistic models"
Showing result 1 - 5 of 52 swedish dissertations containing the words Atomistic models.
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1. Linear models for multiscale materials simulations : Towards a seamless linking of electronic and atomistic models for complex metal oxides
Abstract : Multiscale modelling approaches, connecting data from electronic structure calculations all the way towards engineering continuum models, have become an important ingredient in modern materials science. Materials modelling in a broader sense is already amply used to address complex chemical problems in academic science, but also in many industrial sectors. READ MORE
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2. Coarse-grained and atomistic modelling of phosphorylated intrinsically disordered proteins
Abstract : Intrinsically disordered proteins (IDPs) are involved in many biological processes such as signalling, regulation and recognition. One of the main questions regarding IDPs is how sequence, structure and function are related. READ MORE
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3. Modeling and simulation of intrinsically disordered proteins
Abstract : This work is primarily about the development, validation and application of computer simulation models for intrinsically disordered proteins, both in solution and in the presence of uniformly charged, ideal surfaces. The models in question are either coarse-grained or atomistic in nature, and their applications are dependent on the specific purpose of each study. READ MORE
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4. Atomistic computer simulations of lipid bilayers
Abstract : Computer simulation has become an important tool for the study of biomolecular systems. This thesis deals with molecular dynamics simulations of one-component lipid bilayers, which may serve as models for biological membranes. READ MORE
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5. On error controlled atomistic-to-continuum modeling with application to graphene monolayers
Abstract : In order to consider virtual materials, i.e. materials that are not manufactured yet, it can be advantageous to model physical phenomena on a lower length scale than the macroscopic one. In such a case, homogenization (or coarse-graining) can be a useful tool. READ MORE