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dc.contributor.advisor Ma, Jianpeng
dc.creatorLuo, Zhenwei
dc.date.accessioned 2017-08-01T16:23:22Z
dc.date.available 2017-08-01T16:23:22Z
dc.date.created 2017-05
dc.date.issued 2017-04-20
dc.date.submitted May 2017
dc.identifier.citation Luo, Zhenwei. "Hierarchical normal mode refinement of anisotropic thermal parameters for supramolecular complexes." (2017) Master’s Thesis, Rice University. https://hdl.handle.net/1911/96005.
dc.identifier.urihttps://hdl.handle.net/1911/96005
dc.description.abstract In this thesis, we report a novel normal-mode based protocol for modeling anisotropic thermal motions of supramolecular complexes in x-ray crystallographic refinement, named HNMRef. The method models not only the global movements of the whole complex but also the deformational patterns of substructures. Compared with another widely adopted anisotropic thermal parameters refinement method—multi-group TLS, HNMRef delivers much more accurate thermal parameters for the complex and greatly simplifies the choice of substructure partition schemes. The effectiveness of the procedure is demonstrated on the refinements of a set of complexes with moderate resolutions. This protocol was shown to be able to significantly reduce the Rfree values of and improve the electron density maps. Moreover, the distribution of anisotropic thermal ellipsoids was much more consistent throughout the whole structure and agreed with the functional structure movements. We expect this protocol to be very effective in the anisotropic refinements of very large and flexible complexes with low or moderate-resolution x-ray diffraction data.
dc.format.mimetype application/pdf
dc.language.iso eng
dc.subjectNormal Mode Refinement
Multi-group TLS
Xray
Crystallography
Atomic Displacement Parameters
dc.title Hierarchical normal mode refinement of anisotropic thermal parameters for supramolecular complexes
dc.date.updated 2017-08-01T16:23:22Z
dc.type.genre Thesis
dc.type.material Text
thesis.degree.department Applied Physics
thesis.degree.discipline Natural Sciences
thesis.degree.grantor Rice University
thesis.degree.level Masters
thesis.degree.name Master of Science
thesis.degree.major Applied Physics/Bioengineering


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