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Bringing crystal structures to life in the scientific literature

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Title Bringing crystal structures to life in the scientific literature
Title of Series Goportis Conference 2013
Number of Parts 18
Author McMahon, Brian
Contributors Sens, Irina (Moderator)
License CC Attribution 3.0 Germany:
You are free to use, adapt and copy, distribute and transmit the work or content in adapted or unchanged form for any legal purpose as long as the work is attributed to the author in the manner specified by the author or licensor.
DOI 10.5446/10405
Publisher Technische Informationsbibliothek (TIB)
Release Date 2013
Language English
Producer Leibniz Universität Hannover (LUH)
Production Year 2013
Production Place Hannover

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Subject Area Computer Science
Abstract Crystallographic research frequently involves determination of three-dimensional crystal lattices or molecular structures by diffraction techniques. The adoption of a standard computer-interpretable data description by the International Union of Crystallography (IUCr) has allowed the development of new workflows for its scientific journals. These result in a tight integration of scientific articles with the actual data and metadata that underpin the results that they discuss. Data validation is an integral (and largely automatic) part of the peer review procedure for IUCr journals; the structural models can be visualised directly while reading the published article, and can be used as the basis for interactive database searches and queries. The journals also link and transfer data to curated domain-wide structural databases such as the Protein Data Bank, Cambridge Structural Database and Inorganic Crystal Structure Database. For short structural articles, the actual data files, annotated with the text of the discussion, actually form the submission medium, and tools have been created to allow easy authoring and the creation of interactive molecular graphics.
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