New Web-based approaches to communicating and teaching in chemistry & crystallography

Abstract

The eBank-UK (http://www.ukoln.ac.uk/projects/ebank-uk) project was concerned with the problem of making publicly available the vast amount of small molecule crystal structures being generated by recent advances in crystallographic and computational instrumentation. The eCrystals repository (http://ecrystals.chem.soton.ac.uk) that arose from this project makes available all the derived and results data from a crystallographic experiment in a machine readable manner. Building on this prototype the eCrystals Federation project (http://wiki.ecrystals.chem.soton.ac.uk) will establish a network of data repositories across an international group of crystallography laboratories. Data from repositories has been harvested by CCDC and CDS and the project is also working with IUCr, RSC, Chemistry Central and Nature to integrate the system with the publication process. This process alters the traditional method of peer review and communication of structures by openly providing data where the reader or user may directly check correctness and validity by accessing all files generated during the experiment. This approach allows rapid release of crystal structure data into the public domain whilst providing a valuable educational resource and mechanisms for services to be built on the body of data for communication, further studies and reuse. Examples of communication and education services that will be presented are the use of repositories for capturing teaching laboratory experiment data and reports, Blogs for discussion of experiments and results and the potential of SecondLife for visualisation and communication. The final educational tool to be presented is the Schools eMalaria project (http://emalaria.soton.ac.uk), where children use this data in docking simulations.

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ORCID for Simon Coles: orcid.org/0000-0001-8414-9272

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