Location of Repository

ECSES - examining crystal structures using 'e-science': a demonstrator employing web and grid services to enhance user participation in crystallographic experiments

By Simon Coles, Jeremy G. Frey, Michael B. Hursthouse, Mark E. Light, Ken E. Meacham, Darren J. Marvin and Mike Surridge

Abstract

An application of e-science methodology and grid networking technology is presented that opens up new possibilities to enhance the operation of large high-throughput service-crystallography facilities, exemplified by the UK National Crystallography Service (NCS). A seamless distributed computing approach is used to provide remote secure visualization, monitoring and interaction with the laboratory and the diffraction experiment, supervision and input to the data workup and analysis processes, and to enable dissemination and further use of the resulting structural data. The architecture of the system is based on web and grid services (in particular the use of Globus, v1.1.4), which provide a secure environment for two-way information flow and communication between the service users and operators. This capability will enhance operations of instrument and software automation by providing more efficient use of the resources, increasing the throughput of samples and enabling interactions with distributed chemistry information databases, computational services and networks. The viability of these interactions is assessed and directions for future crystallography services suggested. The setup would be equally applicable to protein or powder crystallography services

Topics: QA75, QD
Year: 2005
OAI identifier: oai:eprints.soton.ac.uk:17426
Provided by: e-Prints Soton

Suggested articles

Preview

Citations

  1. (2004). (Wiley Series in Communications Networking and Distributed Systems.)
  2. (2002). A Rough Guide to Grid Security,
  3. (2002). Acta Cryst.
  4. (2003). Editors. Grid Resource Management.
  5. (2003). Grid Computing: Making the Global Infrastructure a Reality, edited by
  6. (2003). Wiley Series in Communications Networking and Distributed

To submit an update or takedown request for this paper, please submit an Update/Correction/Removal Request.