Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 15 of 15 for “"structure refinement"”.
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STRUCTURE REFINEMENT OF CYTOCHROME C555 (CHLOROBIUM, THIOSULFATOPHILUM).
The structure of cytochrome c₅₅₅ from the green sulfur bacterium Chlorobium thiosulfatophilum was determined by using a single isomorphous derivative, K₂HgI₄, in combination with its anomalous signal. The initial 2.25 angstrom map was modified by the technique of Fourier inversion. The smoothing …
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Solid-State Magic-Angle Spinning NMR Methods for Tensor Measurements and Protein Structure Refinement Using Chemical Shift Tensors
… and have been leveraged for macromolecular structure determination, refinement and validation including details of active site chemistry in enzymes. Here we present multidimensional SSNMR experiments to measure tensors quantities in the streptococcal beta-1 immunoglobulin binding domain of …
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Rational Design of Chemotherapeutic Agents by Quantitative Structure-Activity Relationships and Solution NMR Methods for High Resolution Protein Structure Refinement
… work towards the study of solution protein structure refinement methods by high-resolution multi-dimensional nuclear magnetic resonance (NMR) spectroscopy is discussed. Uniformly 13C, 15N-labeled Saccharomyces cerevisiae iso-1 cytochrome c was overexpressed in Escherichia coli and purified …
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Modeling Metal Protein Complexes from Experimental Extended X-ray Absorption Fine Structure using Computational Intelligence
Experimental Extended X-ray Absorption Fine Structure (EXAFS) spectra carry information about the chemical structure of metal protein complexes. However, pre- dicting the structure of such complexes from EXAFS spectra is not a simple task. Currently methods such as Monte Carlo optimization or …
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Theoretical and Experimental Investigations of Chemical Shielding in Amino Acids, Proteins and Model Compounds
… an effort to increase the resolution of protein structures determined by nuclear magnetic resonance (NMR) spectroscopy. The work presented in this thesis includes an evaluation of the effects of different basis sets and theoretical methods on the calculation of individual chemical shielding …
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Modulation of Incommensurately Modulated Structures Studied by the Maximum Entropy Method
… on atomic positions and their modulation, and structure refinement by the method of least-squares and interpretation of the difference-Fourier maps were performed to better describe the atomic displacement parameters (ADPs) and to improve the applied structural models. All the MEM calculations …
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Structural investigations of membrane-interacting proteins using nuclear magnetic resonance spectroscopy and other biophysical techniques
… are targets for drugs. Understanding their structure will be beneficial for probing interactions with other proteins and membrane as well as provide insights into their function. This thesis focuses on the structural studies of protein in different environments. In particular, the …
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Towards High-resolution Computational Approaches for Structure-based Drug Discovery
… approaches at high resolution for practical structure-based drug discovery. It begins with a brief review of structure-based computational approaches for drug discovery in comparison with ligand-based ones, followed by a discussion of important applications in selecting drug-like compounds …
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Structure determination of proteins and peptides in solution: simulation, chirality and NMR studies
… for improving our knowledge of the protein structures. In this thesis this challenging problem is tackled by means of molecular dynamics, chirality and NMR studies. In the last decades, many algorithms were designed for the protein secondary structure assignment, which reveals the local …
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Gene expression control and antimicrobial peptide production by haute couture bacteria
… systems were first optimized using protein structure refinement and homology modeling. Next, the molecular devices were built and tested experimentally.Finally, both systems were characterized using stochastic models of gene expression. Prokaryotic-TetOn and prokaryotic-TetOff are the first …
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INVESTIGATION OF THE STRUCTURE AND FUNCTION OF GLUTAMATE RECEPTOR GLUR2 USING SOLUTION NMR SPECTROSCOPY
… conditions. A better understanding of the structure and function of these receptors is highly desirable for drug development The first project presented in this dissertation aimed to verify a hypothesis directly relating the activity of a partial agonist with the degree of lobe closure of …
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Structural studies using synchrotron X-ray powder diffraction and other techniques
… and the use of these techniques for crystal structure determination and refinement. The Rietveld structure refinement method is described and examples of different methods of structure determination from powder diffraction data are given. The techniques of EXAFS and Mossbauer spectroscopy, …
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Maximum Entropy Method in Superspace Crystallography
… the superspace approach to the description of structures of aperiodic crystals. It is shown that the MEM in superspace provides a parameter-free reconstruction of the modulation functions with sufficient accuracy. The MEM in superspace has been applied to diffraction data of several compounds. …
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Methods for increasing model accuracy and simulation time scales of biological processes with molecular dynamics
… flexible fitting method for refining molecular structures of macromolecules using experimental electron density data is extended to be able to handle high-resolution density data, which are becoming increasingly commonplace. The third chapter focuses on adaptive multilevel splitting, a …
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Single-crystal elasticity of Al-rich phases in the Earth’s transition zone and lower mantle
… scale required to understand its chemistry and structure and for tracing the chemical anomalies potentially caused by subduction. The velocities of seismic waves through the Earth depend on the elastic properties of the minerals through which they travel. By comparing observations of seismic …