Sökning: "Molecular Descriptor"
Visar resultat 1 - 5 av 10 avhandlingar innehållade orden Molecular Descriptor.
1. Towards Classification and Functional Description of Enzymes: A case study of feruloyl esterases
Sammanfattning : The prediction of enzyme functionality from sequence or structure data remains a challenging task that can be best addressed by studying the structure-function relationships determined from previously available information. This thesis work was focused on developing a reliable classification and functional description for the feruloyl esterase (FAE) enzyme family, whose members’ possess both structural and catalytic promiscuity. LÄS MER
2. Physicochemical and Biopharmaceutical Characterisation of Small Drug Molecules by Capillary Electrophoresis
Sammanfattning : Capillary Electrophoresis (CE) was explored as a means for physicochemical and biopharmaceutical characterisation of small drug molecules. Special attention was paid to the characterisation of acid-base and lipophilic properties of drug compounds by analysing their migration behaviour in different CE systems. LÄS MER
3. Reactivity of Transition-Metal Compounds from Electronic Structure
Sammanfattning : Transition-metal carbides (TMC's), nitrides, and sulfides belong to the class of materials known as transition-metal compounds (TMX's). Besides having intriguing properties, these materials are relevant for, e.g., growth and catalysis. LÄS MER
4. Enantiomeric Separations using Chiral Counter-Ions
Sammanfattning : This thesis describes the use of chiral counter-ions for the enantiomeric separation of amines in non-aqueous capillary electrophoresis. The investigations have been concentrated on studies of the influence, of the chiral counter-ion, the solvent, the electrolyte and the analyte, on the enantioselective separation. LÄS MER
5. Ligand-based Methods for Data Management and Modelling
Sammanfattning : Drug discovery is a complicated and expensive process in the billion dollar range. One way of making the drug development process more efficient is better information handling, modelling and visualisation. The majority of todays drugs are small molecules, which interact with drug targets to cause an effect. LÄS MER
