Search for dissertations about: "all-atom protein models"
Showing result 1 - 5 of 9 swedish dissertations containing the words all-atom protein models.
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1. Modelling Biomolecular Interactions of Protein Solutions : Combining Theories and Experiments
Abstract : Nowadays, interactions of proteins in salt solutions and at the interface with inorganic surfaces are widely investigated as their understanding has numerous applications in medical, pharmaceutical, and biotechnological industries. However, studying these interactions is a complex task that requires appropriate strategies. READ MORE
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2. Protein dynamics: aggregation and mechanical unfolding
Abstract : The subject of this thesis is protein dynamics. Papers I--IV and VI study either of two different processes: mechanical unfolding and aggregation. Paper V presents a computationally efficient all-atom model for proteins, variants of which are used to perform Monte Carlo simulations in the other papers. READ MORE
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3. Modeling of Protein Folding and Genetic Networks
Abstract : Models for potein folding are developed and applied to peptides and small proteins with both α-helix and β-sheet structure. The energy functions, in which effective hydrophobicity forces and hydrogen bonds are taken to be the two central terms, are sequence-based and deliberately kept simple. READ MORE
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4. An evolutionary basis for protein design and structure prediction
Abstract : The sequence diversity of protein families is a result of the biophysical selection pressures that shaped their evolutionary history. Among the dominant pressures is selection for protein thermostability, which in itself is an attractive target in protein engineering because of its importance for various biopharmaceutical properties, the performance of industrial enzymes, and the ability to design new protein functions. READ MORE
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5. Fighting microbial infections with force fields: Evaluating conformational ensembles of intrinsically disordered proteins
Abstract : The main goal of this compilation thesis has been to investigate the conformational ensemble of the intrinsically disordered protein (IDP) histatin 5 by using a mixture of experimental and computational techniques including, but not limited to, small-angle X-ray scattering (SAXS), circular dichroism (CD) spectroscopy, atomistic molecular dynamics (MD) simulations, and coarse-grained Monte Carlo (MC) simulations. Histatin 5 is a peptide of particular interest for two reasons. READ MORE