A200S: Data Collection, Structure Determination and Refinement
R Phase Structure Refinement Using Electron Diffraction Data
... The goal of the present work is to refine more accurately the atomic positions in the R-phase and clarify the contro- versy in the determination of its space group. For such a pur- pose nanoprobe electron ...
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Structure determination from powder data: Mogul and CASTEP
... Keywords: structure determination from powder data, simulated annealing, torsion angle constraints, Mogul, DFT, geometry optimisation ...crystal structure of complex molecules from powder ...
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Determination of the Genetic Structure of the Oleaginous Lagenaria siceraria of the Nangui Abrogoua University Germplasm Collection
... software STRUCTURE indicated the presence of two main clusters in the entire set of ...the data between succes- sive potential numbers of clusters, was obtained for K = ...the data was higher un- der ...
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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 ...
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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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STRUCTURE DETERMINATION FROM POWDER DIFFRACTION DATA CHALLENGING BATTERY MATERIALS
... first structure was solved using direct methods and is isostructural to tmaV 8 O 20 ...the structure solu- tion quite ...the structure using FOX ...Rietveld refinement of the ob- tained model ...
Health Data Structure, Collection, and Standards
... The collection of data must be done efficiently while meeting the documentation requirements of licensing and accrediting agencies, as well as insurance carriers (including Medicare), and conforming to the ...
Spatial refinement as collection order relations
... partial collection orders of spatial coverings on re- finement, which result in spatial refinement hierarchies, and their relations with the corre- sponding partial orders of granules on inclusion, which ...
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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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How To: Structure Classroom Data Collection for Individual Students
... progress-monitoring data. Because of the variability present in most data, the instructor will probably not elect simply to use the single, final data point as the best estimate of student ...final ...
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Integrating Diverse Data for Structure Determination of Macromolecular Assemblies
... ACKNOWLEDGMENTS We are grateful to Michael P. Rout, Brian T. Chait, John Aitchison, Chris Akey, Wah Chiu, David Agard, Wolfgang Baumeister, Joachim Frank, Fred Davis, M.S. Madhusudhan, Min-yi Shen, Michael Kim, Keren ...
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Structure Determination
... same structure determined independently elsewhere should yield atomic coordinates that agree very closely with the first ...the structure is correct, but there are two ways to define ...A structure ...
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Review on Optimization Structure for Data Collection in Wireless Sensor Networks
... for data collection in Wireless Sensor Networks Wang et ...collect data from designated sensors and balance energy consumptions in the ...collect data packets in a multi-hop ...guarantee ...
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AN EFFICIENT ROUTING STRUCTURE FOR MOBILE USERS DATA COLLECTION IN WSNs
... universal data collection for mobile users in wireless sensor ...network-wide data. The routing structure of data collection is additively updated with the movement of the mobile ...
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DATA COLLECTION ON OTHER FINANCIAL INSTITUTIONS (OFI) RECORD STRUCTURE
... corrects data that has already been sent, the same file name must be used, except for the time stamp and the data provider’s ...the data for the report was ...The data retrieval time takes the ...
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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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Methods for the refinement of protein structure 3D models
... The determination of which specific parts of a model are in need of more refinement, based, for example, on local quality estimates, may provide more reliable guidance for MD simulations ...native ...
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Computational optimization algorithms for protein structure refinement
... protein structure refinement – ...two-step refinement protocol, called 3Drefine, to consistently bring the initial model closer to the native ...benchmark data, we found that around 80% of the ...
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Extraction of Abstraction Invariants for Data Refinement
... need to define some abstraction invariants to link the abstract variables with the concrete ones. The following refinement is defined to refine the previous TokensActs ma- chine. Here we give some hints on the internal ...
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Neutron structure determination
... If data file is not in MTZ format, or there are multiple data files at input (example: one with Fobs and the other one with free-R flags), then phenix.refine [r] ...
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