Sökning: "crystal structure prediction"

Visar resultat 16 - 20 av 31 avhandlingar innehållade orden crystal structure prediction.

1. 16. Solubility and polymorphism of molecular compounds

   Författare :Sandra Gracin; Åke C. Rasmuson; David J. W. Grant; KTH; []
   Nyckelord :TEKNIK OCH TEKNOLOGIER; ENGINEERING AND TECHNOLOGY; Chemical engineering; solubility; prediction of solubility; UNIFAC; activity coefficients; activity of the solid phase; polymorphism; controlled crystallization; sonication.; Kemiteknik; Chemical engineering; Kemiteknik;

   Sammanfattning : This thesis deals with the controlled crystallization of small organic molecules and is focused on solubility and polymorphism. The solubility was determined for phenylacetic acid, p-hydroxyphenylacetic acid, p-aminophenylacetic acid, p-hydroxybenzoic acid and ibuprofen in both water and in a range of organic solvents. LÄS MER

3. 17. Breaking the symmetry: creation and transfer of optical activity via total spontaneous resolution and stereoselective reactions

   Författare :Susanne Olsson; Göteborgs universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; absolute asymmetric synthesis; enantioselective reactions; chirality; spontaneous resolution; conglomerate; organometallic chemistry; coordination compounds; attritionenhanced deracemisation; polymorphism; organolithium compounds; single-crystal X-ray crystallography;

   Sammanfattning : The generation of optical activity from achiral or racemic precursors – absolute asymmetric synthesis – is discussed in relation to the origin of biomolecular homochirality but is also often (incorrectly) regarded as being impossible. One approach to absolute asymmetric synthesis is the use of compounds that form chiral crystals. LÄS MER

4. 18. Functional and structural studies on CYP21 mutants in congenital adrenal hyperplasia

   Författare :Tiina Robins; Karolinska Institutet; Karolinska Institutet; []
   Nyckelord :Congenital adrenal hyperplasia; CAH; CYP21; enzyme activity; modeling; genotype phenotype relationships; structure function relationships.;

   Sammanfattning : Congenital adrenal hyperplasia (CAH) due to 21-hydroxylase deficiency is one of the most common autosomal recessive disorders, affecting around 1/10 000 newborns worldwide. A defect in the gene encoding steroid 21-hydroxylase, CYP21, results in impaired synthesis of cortisol and in most cases also aldosterone. LÄS MER

5. 19. Cantor-Alloy-Based Multicomponent Nitride Thin Films

   Författare :Smita Gangaprasad Rao; Per Eklund; Arnaud Le Febvrier; Yutao Pei; Linköpings universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Thin films; Multicomponent alloys; Magnetron sputtering;

   Sammanfattning : In this Thesis, I have investigated multicomponent alloy based thin films synthesized by magnetron sputtering. The studies in the thesis are centered around the phase diagram of the CrFeCoNi nitrogen containing system. LÄS MER

7. 20. Structural characterization of proteins to investigate their roles in diseases: Focus on MID & LTA4H

   Författare :Mahmudul Hasan; Biokemi och Strukturbiologi; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Moraxella IgD binding protein; adhesin; leukotriene A4 hydrolase; small angle x-ray scattering; crystallography; circular dichroism;

   Sammanfattning : Protein molecules are responsible for many biological functions in cells. In order to fulfill their various biological roles, these chain-like molecules must fold into precise three-dimensional shapes. The knowledge of accurate molecular structures is a prerequisite for rational drug design and for structure based functional studies. LÄS MER