Search for dissertations about: "molecular descriptor"

Showing result 1 - 5 of 10 swedish dissertations containing the words molecular descriptor.

  2. 1. Towards Classification and Functional Description of Enzymes: A case study of feruloyl esterases

    Author : Gupta Udatha; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; descriptors; enzyme immobilization; catalytic triad; pharmacophore; enzyme promiscuity; functional classification; molecular docking; feruloyl esterases; protein evolution; structure-function relationship;

    Abstract : 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. READ MORE

  4. 2. Physicochemical and Biopharmaceutical Characterisation of Small Drug Molecules by Capillary Electrophoresis

    Author : Eivor Örnskov; Staffan Folestad; Karin E. Markides; Morteza Khaledi; Uppsala universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; Analytical chemistry; capillary electrophoresis CE ; micellar electrokinetic chromatography MEKC ; drug; liposome; microemulsion; coating; pKa; lipophilicity; multivariate analysis; molecular descriptor; hierarchical analysis; passiv absorption; Analytisk kemi; Analytical chemistry; Analytisk kemi;

    Abstract : 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. READ MORE

  5. 3. Reactivity of Transition-Metal Compounds from Electronic Structure

    Author : Aleksandra Vojvodic; Chalmers tekniska högskola; []
    Keywords : TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; NATURVETENSKAP; NATURAL SCIENCES; magnetic edge states; electronic structure; density-functional theory; growth; surface states and resonances; nitrides; density of states; hydrodesulphurisation; sulphides; steam reforming; transition-metal carbides; Bronsted-Evans Polanyi relation; scaling relations; adsorption; descriptor; reactivity; catalysis;

    Abstract : 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. READ MORE

  6. 4. Enantiomeric Separations using Chiral Counter-Ions

    Author : Jakob Haglöf; Curt Pettersson; Anders Karlsson; Jacques Crommen; Uppsala universitet; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; Capillary Electrophoresis; Chiral Counter-Ion; Divalent Dipeptide; Enantioselectivity; Electroosmosis; Chemometrics; Molecular Descriptor; Structure-Enantioselectivity Relationship; Pharmaceutical chemistry; Farmaceutisk kemi; Analytical Pharmaceutical Chemistry; Analytisk farmaceutisk kemi;

    Abstract : 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. READ MORE

  7. 5. Ligand-based Methods for Data Management and Modelling

    Author : Jonathan Alvarsson; Jarl E. S. Wikberg; Ola Spjuth; Claes Andersson; Martin Eklund; John P. Overington; Uppsala universitet; []
    Keywords : MEDICIN OCH HÄLSOVETENSKAP; MEDICAL AND HEALTH SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; QSAR; ligand-based drug discovery; bioclipse; information system; cheminformatics; bioinformatics; Farmaceutisk farmakologi; Pharmaceutical Pharmacology; Bioinformatik; Bioinformatics;

    Abstract : 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. READ MORE