Search for dissertations about: "implicit solvent"
Showing result 11 - 15 of 15 swedish dissertations containing the words implicit solvent.
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11. Monte Carlo approach to binding and aggregation of disordered peptides
Abstract : In this thesis, theoretical models are applied to study some aspects of intrinsically disordered proteins, i.e. proteins that partly or entirely lack a stable native structure. In particular, focus is on peptide binding and aggregation. READ MORE
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12. Computational Analysis of Molecular Recognition Involving the Ribosome and a Voltage Gated K+ Channel
Abstract : Over the last few decades, computer simulation techniques have been established as an essential tool for understanding biochemical processes. This thesis deals mainly with the application of free energy calculations to ribosomal complexes and a cardiac ion channel. READ MORE
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13. Quantum Chemical Modeling of Phosphoesterase Mimics and Chemistry in Confined Spaces
Abstract : In this thesis, density functional theory is employed in the study of two kinds of systems that can be considered to be biomimetic in their own ways. First, three binuclear metal complexes, synthesized by the group of Prof. Ebbe Nordlander, have been investigated. READ MORE
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14. Nuclear hormone receptors studied by molecular dynamics computer simulations
Abstract : Nuclear hormone receptors form a super family of homologous transcription factors. The liganddependent nuclear receptors are important drug targets controlling metabolic and inflammatory disorders, amongst others. READ MORE
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15. Density functional studies of EPR and NMR parameters of paramagnetic systems
Abstract : Experimental methods based on the magnetic resonance phenomenon belong to the most widely used experimental techniques for investigations of molecular and electronic structure. The difficulty with such experiments, usually a proper interpretation of data obtained from high-resolution spectra, opens new challenges for pure theoretical methods. READ MORE