Search for dissertations about: "molecular dynamics simulations"
Showing result 16 - 20 of 418 swedish dissertations containing the words molecular dynamics simulations.
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16. Molecular simulations of G protein-coupled receptors : A journey into structure-based ligand design and receptor function
Abstract : The superfamily of G protein-coupled receptors (GPCRs) contains a large number of important drug targets. These cell surface receptors recognize extracellular signaling molecules, which stimulates intracellular pathways that play major roles in human physiology. READ MORE
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17. Computer simulations of electronic energy transfer and a molecular dynamics study of a decapeptide
Abstract : Electronic energy transfer has been investigated in pure donor systems by means of computer simulations. Calculated properties were the probability that the initially excited donor is excited at a time t after the excitation, Gs(t), the mean square displacement of the excitation and different fluorescence observables. READ MORE
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18. Simulations of ultrafast photon-matter interactions for molecular imaging with X-ray lasers
Abstract : Biological structure determination has had new avenues of investigation opened due to the introduction of X-ray free-electron lasers (XFELs). These X-ray lasers provide an extreme amount of photons on ultrafast timescales used to probe matter, and in particular biomolecules. READ MORE
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19. Computational Modelling of Ligand Complexes with G-Protein Coupled Receptors, Ion Channels and Enzymes
Abstract : Accurate predictions of binding free energies from computer simulations are an invaluable resource for understanding biochemical processes and drug action. The primary aim of the work described in the thesis was to predict and understand ligand binding to several proteins of major pharmaceutical importance using computational methods. READ MORE
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20. Advances in Ligand Binding Predictions using Molecular Dynamics Simulations
Abstract : Biochemical processes all involve associations and dissociations of chemical entities. Understanding these is of substantial importance for many modern pharmaceutical applications. In this thesis, longstanding problems with regard to ligand binding are treated with computational methods, applied to proteins of key pharmaceutical importance. READ MORE