Search for dissertations about: "hydrogen binding free energies"
Showing result 1 - 5 of 7 swedish dissertations containing the words hydrogen binding free energies.
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1. 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
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2. Atomic Scale Modelling in Photoelectrocatalysis : Towards the Development of Efficient Materials for Solar Fuel Production
Abstract : Using sunlight to produce valuable chemicals has been pointed out as an interesting alternative to deal with the well-known environmental problem related to the use of fossil fuels for energy generation. Thus, it is crucial for this field the development of novel photocatalysts that could drive the uphill reactions with high efficiency while presenting low price and toxicity. READ MORE
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3. Assessment of Computational Methods for Ligand Binding
Abstract : Most drugs act on biomacromolecules. The Cost of developing new drugs is very high. A method to accurately predict binding affinities would be very useful. READ MORE
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4. Bicyclo[3.3.1]nonanes as Scaffolds in Supramolecular Chemistry : From Host-Guest Systems to Hydrogen-Bonded Aggregates
Abstract : This thesis describes the use of bicyclo[3.3.1]nonane and its heteroanalogue 1,5- diazabicyclo[3.3. READ MORE
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5. Computational Studies of Enzymatic Enolization Reactions and Inhibitor Binding to a Malarial Protease
Abstract : Enolate formation by proton abstraction from an sp3-hybridized carbon atom situated next to a carbonyl or carboxylate group is an abundant process in nature. Since the corresponding nonenzymatic process in water is slow and unfavorable due to high intrinsic free energy barriers and high substrate pKa s, enzymes catalyzing such reaction steps must overcome both kinetic and thermodynamic obstacles. READ MORE