Crystallographic data and structure refinement for VF-14
Grain refinement vs. crystallographic texture: Mechanical anisotropy in a magnesium alloy
... between crystallographic texture evolution and active deformation mechanisms in the presence of microstructural refinement is crucial to the development of hybrid SPD processing routes for Mg ...
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R Phase Structure Refinement Using Electron Diffraction Data
... Another reason could be the presence of a small amount of the B19 martensite in the R matrix. In the present work, the same material as in 6) was used, and some traces of the B19 martensite were indeed occasionally ...
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Protein Structure Refinement Algorithms
... dimensional structure of a protein from its amino acid sequence remains a major chal- lenge in structural ...protein structure prediction could im- prove our understanding of how proteins function, aid in ...
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Enforcing secondary and tertiary structure for crystallographic phasing
... Amino acids Correlation Coefficient Central Processing Unit Cryo-electron microscopy Characteristic Vector Characteristic Vector Length Deoxyribonucleic acid Define Secondary Structure o[r] ...
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Application and Limitations of X-ray Crystallographic Data in Structure-Based Ligand and Drug Design
... density data are not always ...Some structure- based design approaches now involve screening libraries by using technologies based on NMR spectroscopy and X-ray crystallography to discover small polar ...
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Semantic Role Labeling with Iterative Structure Refinement
... in data availabil- ity. Given larger amounts of training data typi- cally used in machine translation, their base mod- els and refinement networks overfit to a lesser ex- ...the refinement ...
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Structure Refinement of Mn Substituted LiMnxFe1 xPO4
... For Mn substituted LiMn x Fe 1-x PO 4 synthesized by hydrothermal process, the structural differences caused by Mn substitution were characterized by SEM, ICP, XRD, XAFS, and FT-IR. In this study, by using XAFS ...
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Methods for the refinement of protein structure 3D models
... more refinement, based, for example, on local quality estimates, may provide more reliable guidance for MD simulations ...native structure are used as restraints for the MD simulations (Figure ...
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Computational optimization algorithms for protein structure refinement
... Protein Structure Refinement Efforts to solve the protein structure refinement problem have usually been rooted in two schools of ...native structure of a protein corresponds to the ...
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The CIF file, refinement details and validation of the structure
... 1. Lab book : Use a dedicated lab book for the determination of structures. The lab book should contain information not included in the electronic data (such as crystal size, color etc.) as well as your choices ...
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A citation analysis of the Cambridge Crystallographic Data Centre
... of crystallographic data in general and of crystallographic databases in particular, and the longevity of several of the selected publications is a re¯ection of the de®nitive nature of databases such ...
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Extraction of Abstraction Invariants for Data Refinement
... 3.3 Refinement between conjoined machine is not proved In this case, we have to prove refinement of the generated B machine (see our first example in sections 2.3 and 4), with some abstraction invariants. However, when the ...
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Classification of Crystallographic Data Using Canonical Correlation Analysis
... As already specified in Section 3.2, five different y vari- ables were defined, one for each tissue. CCA was applied between the experimental unidimensional data set and the above mentioned y variables. We obtained ...
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Probing the Crystallographic Structure and Dielectric Properties of Doped HfO2 Powder Materials.
... XRD data of the 10 mol% La-doped HfO 2 four hour sintered nanoparticles also show the major presence of the high symmetry phase with no significant increase in the monoclinic ...
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I The crystal structure of trimesic acid II Topics in crystallographic calculations
... i) Unit cell and space group. iii) A disordered crystalline form of trimesic acid. iv) Problem size and feasibility. ii) Data collection. iii) Precision unit cell paramete[r] ...
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Mg rich wolfeite, (FeII,Mg)2(PO4)(OH): structure refinement and Raman spectroscopic data
... tetrahedra. All atoms are on general positions. Four of the eight independent Fe sites contain between 9 and 25% Mg substituting for Fe. Two of these four sites show distorted trigonal-bipyramidal coordination, whereas ...
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X-Ray structure re-refinement. Combining old data with new methods for better structural bioinformatics.
... like refinement software, those programs and practices are subject to continuing developments and improvements, especially in view of the current interest and efforts towards better understanding radiation damage ...
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Crystallographic textures
... Neutron diffraction is a tool of choice for characterizing crystallographic textures. Its main advantages over other existing techniques, and especially over the X-ray diffraction techniques, are essentially due ...
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Similarity-aware query refinement for data exploration
... many data exploration problems where finding an optimal solution involves inspecting and examining a huge search space, possibly exponential, in a brute-force ...
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Visualization Tools for Adaptive Mesh Refinement Data
... 3D data, requires no specialized graph- ics hardware, and can run in parallel on both SMP and distributed memory parallel ...arbitrary data ranges, and set viewing ...from data files and for pre- ...
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