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 9 of 9 for “"Electron Density Maps"”.
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On the Role of Solvation in Ligand Binding: Structural and Thermodynamic Studies
… on structural data. Finally, we developed a density-based solvation method that deduces solvent energetics directly from crystallographic electron density maps. To illustrate its feasibility, the method was applied to idealized electron density maps that were calculated from Molecular …
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Advances In Computer Aided Protein Structure Determination From Sparse Cryo Electron Microscopy Data
Single-particle cryo-electron microscopy (cryoEM) has become a powerful tool for determining macromolecular structures. Thanks to recent advances in direct electron detectors and motion correction algorithms it can frequently deliver electron density maps in the range of 3-5Å resolution. To obtain …
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Crystallographic refinement of thermal parameters using normal modes
… drops in the R values as well as provided better electron density maps for making adjustments to the atomic coordinates and inserting missing atoms. These two examples show that the new normal-mode-based refinement is an effective way for describing anisotropic thermal motions in X-ray structures …
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Bond length and bonded radii variations in sulfide molecules and crystals containing main group elements
… bond lengths. Bonded radii obtained from electron density maps calculated for the molecules show that the radii of both the X-cations and S atom increase with R<sub>t</sub>(XS). A similar trend has been found to hold for the bonded radii and the R<sub>t</sub>(XO) bond lengths calculated …
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Network modularity and local environment similarity as descriptors of protein structure
… in de novo protein design, or in fitting electron density maps derived from single particle electron microscopy. The second method calculates a descriptor for each atom of the protein based on its local environment, known as a Smooth Overlap of Atomic Positions (SOAP) descriptor. Using …
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Structural Characterization of Plaque Seeded Amyloid-β Fibrils by Magic Angle Spinning NMR
… from D23-A42. We have also collected cryogenic electron microscopy (cryo-EM) images of the seeded fibrils. Even though the NMR spectra show a single set of peaks, we have been unable to reconstruct high resolution electron density maps due to heterogeneity in the width and twist of the fibrils.
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Solving the crystallographic structure of the Cl2J construct and occupancy titration trials to quantitatively determine isomer ratio
… was 50/50 X-to-H-isomer from the initial electron density maps. The crystallographic model and subsequent occupancy titration trials actually indicate a higher ratio of approximately 3/1 X-to-H-isomer ratio, respectively. The occupancy titrations and crystallographic models of other …
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Molecular genetic studies on the light harvesting - reaction centre (LH-RC) genes in the purple non-sulphur bacterium Blastochloris viridis
… The new sequences were then fitted into the electron density maps of the higher resolution crystal structure. The changes in the primary structure of the polypeptides resulted in a much better fit. In particular the new sequence data resulted in a significant change in the structure of the …
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Purely ionic and molecular orbital modelings of the bonding in mineral crystal structures
The modified electron gas (MEG) model has been used to generate ionic model CaCO₃ crystals in the calcite, aragonite, diopside, and perovskite structure types. For calcite and aragonite, the model predicts shorter CO bonds and larger bulk moduli than observed. Modeling of the thermochemistry of …