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

ECSES - examining crystal structures using 'e-science': a demonstrator employing web and grid services to enhance user participation in crystallographic experiments
ECSES - examining crystal structures using 'e-science': a demonstrator employing web and grid services to enhance user participation in crystallographic experiments
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.
service crystallography, grid computing, e-science, data grid, grid middleware, video conferencing, secure remote access, data staging
0021-8898
819-826
Coles, Simon
5d164021-f7ff-4221-a161-208a80c6541d
Frey, Jeremy G.
470c62f3-f09f-4e4a-b094-624b74080173
Hursthouse, Michael B.
a65b4d35-2ea0-47e7-938a-d744f4d9ba28
Light, Mark E.
13b5eb33-3114-4fb7-8500-90ce69e9933c
Meacham, Ken E.
a99e39a1-5c1e-4dfd-a179-6e74b2b1d128
Marvin, Darren J.
4655b8d6-33be-4787-a2f1-438914b8ae63
Surridge, Mike
870d2b8d-2e20-4c6b-b8b1-d1412c2a8ef8
Coles, Simon
5d164021-f7ff-4221-a161-208a80c6541d
Frey, Jeremy G.
470c62f3-f09f-4e4a-b094-624b74080173
Hursthouse, Michael B.
a65b4d35-2ea0-47e7-938a-d744f4d9ba28
Light, Mark E.
13b5eb33-3114-4fb7-8500-90ce69e9933c
Meacham, Ken E.
a99e39a1-5c1e-4dfd-a179-6e74b2b1d128
Marvin, Darren J.
4655b8d6-33be-4787-a2f1-438914b8ae63
Surridge, Mike
870d2b8d-2e20-4c6b-b8b1-d1412c2a8ef8

Coles, Simon, Frey, Jeremy G., Hursthouse, Michael B., Light, Mark E., Meacham, Ken E., Marvin, Darren J. and Surridge, Mike (2005) ECSES - examining crystal structures using 'e-science': a demonstrator employing web and grid services to enhance user participation in crystallographic experiments. Journal of Applied Crystallography, 38 (5), 819-826. (doi:10.1107/S0021889805025197).

Record type: Article

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.

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More information

Published date: 15 September 2005
Keywords: service crystallography, grid computing, e-science, data grid, grid middleware, video conferencing, secure remote access, data staging
Organisations: Chemistry, Electronics & Computer Science

Identifiers

Local EPrints ID: 17426
URI: https://eprints.soton.ac.uk/id/eprint/17426
ISSN: 0021-8898
PURE UUID: aa346cae-226a-4050-802a-6fe3649af38e

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Date deposited: 15 Sep 2005
Last modified: 17 Jul 2017 16:38

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