Search for dissertations about: "linear interaction energy"
Showing result 21 - 25 of 137 swedish dissertations containing the words linear interaction energy.
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21. Binding Free Energy Calculations on Ligand-Receptor Complexes Applied to Malarial Protease Inhibitors
Abstract : Malaria is a widespread disease caused by parasites of the genus Plasmodium. Each year 500 million clinical cases are reported resulting in over one million casualties. The most lethal species, P. falciparum, accounts for ~90% of the fatal cases and has developed resistance to chloroquine. READ MORE
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22. Computational prediction of receptor-ligand binding affinity in drug discovery
Abstract : The evaluation of inhibition constants or, more generally, receptor-ligand binding affinities is a crucial part of the drug discovery process. Chemical synthesis and affinity screening is only affordable for a limited number of compounds. This makes computational methods to predict binding affinities of candidate ligands highly desirable. READ MORE
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23. Polyelectrolyte - Surfactant Interactions in Dilute Suspensions. A Study Based on Monte Carlo simulations and Mean-Field Calcultations
Abstract : The complexation of macroions or charged micelles and oppositely charged polyelectrolytes was studied by the use of Monte-Carlo simulations and mean field calculations. The Monte-Carlo simulations were performed on a simple model system with the emphasis on the electrostatic interaction, (i) polyelectrolyte rigidity, (ii) polyelectrolyte linear charge density, (iii) surfactant tail length, and (iv) the polyelectrolyte concentration. READ MORE
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24. 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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25. High Octane Number Fuels in Advanced Combustion Modes for Sustainable Transportation
Abstract : The research community recently proposed a low-temperature combustion (LTC) concept that can simultaneously reduce Nitrogen Oxides (NOx) and soot emissions while maintaining high engine efficiency. Given that diesel fuel is prone to preignition with early injection, gasoline-like fuel with high octane number is utilised to provide sufficient ignition delay and extend the load range. READ MORE