Search for dissertations about: "Structure Refinement"

Showing result 1 - 5 of 102 swedish dissertations containing the words Structure Refinement.

  2. 1. Quantum Chemical Interpretation of Protein Crystal Structure

    Author : Kristina Nilsson; Beräkningskemi; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; structure; Theoretical chemistry; quantum chemistry; Teoretisk kemi; kvantkemi; protein; ComQum-X; Hess2FF; QM MM; hetero-compound; metal; oxidation state; protonation; force field; quantum refinement; refinement;

    Abstract : An initial model in the crystallographic structure determination process, usually contains many errors. To produce an accurate model, one must carry out several cycles of crystallographic refinement. READ MORE

  4. 2. Prediction, modeling, and refinement of protein structure

    Author : Per Larsson; Arne Elofsson; Erik Lindahl; Barry Honig; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; NATURVETENSKAP; NATURAL SCIENCES; Protein structure prediction; Multiple alignments; Quality assessment; Molecular dynamics; Implicit solvent; Refinement; Bioinformatics; Bioinformatik; Bioinformatics; Bioinformatik; Statistical mechanics; Statistisk mekanik; Biochemistry; biokemi;

    Abstract : Accurate predictions of protein structure are important for understanding many processes in cells. The interactions that govern protein folding and structure are complex, and still far from completely understood. However, progress is being made in many areas. Here, efforts to improve the overall quality of protein structure models are described. READ MORE

  5. 3. Development of rotation electron diffraction as a fully automated and accurate method for structure determination

    Author : Bin Wang; Xiaodong Zou; Andy Stewart; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; electron crystallography; structure determination; structure refinement; metal-organic framework; guest molecules; software development; automation; hierarchical cluster analyses; high-throughput data processing; data merging; frame orientations; least-squares optimization; data processing; TEM goniometer; Inorganic Chemistry; oorganisk kemi;

    Abstract : Over the past decade, electron diffraction methods have aroused more and more interest for micro-crystal structure determination. Compared to traditional X-ray diffraction, electron diffraction breaks the size limitation of the crystals studied, but at the same time it also suffers from much stronger dynamical effects. READ MORE

  6. 4. Characterization of crystalline materials by rotation electron diffraction : Phase identification and structure determination

    Author : Yifeng Yun; Xiaodong Zou; Christian W. Lehmann; Stockholms universitet; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; electron microscopy; phase identification; rotation electron diffraction; structure determination; three-dimensional electron diffraction; Inorganic Chemistry; oorganisk kemi;

    Abstract : Electron crystallography is powerful for determination of complex structures. The newly-developed 3D electron diffraction (ED) methods make structure determination from nano- and micron-sized crystals much easier than using other methods, for example X-ray diffraction. READ MORE

  7. 5. Hg Cuprate Superconductors Technological and Conceptual Tools

    Author : Rafael Gatt; Chalmers tekniska högskola; []
    Keywords : NATURVETENSKAP; NATURAL SCIENCES; mercury; high pressure; pulsed laser deposition; crystal growth; high temperature superconductors; cluster calculations; flat bands; thin oxide films; powder diffraction; structure refinement; phase transition; electronic structure; liquid phase epitaxy;

    Abstract : This work concerns superconductivity in the cuprates. It touches some of the problems that this field displays. As a representing case, the Hg based cuprates are chosen. READ MORE