MMSN -- International Progress

The US and Europe are investing heavily in the Grid and e-Science. The UK is embedding Grid based e-Science in the planning for its new synchrotron. The e-HTPX program aims to utilise the Grid in developing an e-Science resource for high throughput protein crystallography. Iniial implementation will be at the Daresbury synchrotron and at beamline 14 of the European Synchrotron Research Facility, with a view to being transferable to protein beamlines at Diamond. The intention is to implement Grid-based portals for protein crystallography, enabling remote access to all facilities over the internet. The program will extend and develop structure determination software to take advantage of low-cost, highly parallel Grid computing facilities so that feedback can be provided on the success, or otherwise, of phasing on the same timescale as data collection. Also being developed is a Grid-based application allowing the user to manage flow of data from the initial stages of target selection to the automated deposition of the final refined model in the public databases.

The e-HTPX project forms part of the European Union Bio-XHIT program which has recently been funded at 10.5 million Euros for 4 years. All stages of protein production, protein crystal growth, diffraction data, the determined structure and all meta-data will be recorded and stored in a data-Grid. Data collection and structure determination will be accelerated with robotics and secure remote access, and Grid computing will be used to automate and accelerate the structure determination. SAY SOMETHING ABOUT DNA

A somewhat similar approach is being developed at the UK's National Crystallography Service for 'small molecule' structure determinations, which is based at the University of Southampton. Robotics are used to automate the data collection process, with a remote user being able to have input into the crystal selection process and data collection strategy. Shortly before a scheduled sample is about to be mounted the remote user is emailed notification, and the user can then start the sample screening and data collection process via Web browser access to the systems experiment tracking and control system interface (Laboratory Information Management System). The web interface delivers JPEG images from the intrumentation for the remote users evaluation. Software is being developed to automatically use the collected data to determine and refine the molecular structure, and then deposit the raw data and structure data in a publicly accessible data repository (part of the UK data Grid infrastructure).

In contrast to the multi-national collaborative approach to automation and remote access being taken in Europe, several essentially independent initiatives are approachig maturity in the US. The Stanford Synchrotron Radiation Laboratory developed a pioneering robotic system that has proved relatively inexpensive and robust (REF), and is developing a collaboratory remote access system. A similar program is underway at the National Synchrotorn Light Source at the Brookhaven National Laboratory, and likewise a remote access program is under consideration at the Advanced Light Source in Berkley. The South East Area Collaborative Access Team at the Advanced Photon Source of the Argonne National Laboratory is essentianlly mandated t provide remote access, and is planning to use Access Grid technology to deliver remote access.

Expected to be completed in 2006, the Spallation Neutron Source (SNS) is an accelerator-based neutron source being built in Oak Ridge, Tennessee, by the US Department of Energy. At a total cost of US$1.4 billion the SNS will provide the most intense pulsed neutron beams in the world for scientific research and industrial development. The facilities anticipated use of Grid techniques for data processing and storage is expected to significantly influence Grid development in the US, and hence the world. Remote access is being planned for this major facility, though remote user input will be limited and feedback to the user will likely use mininal graphics.

ARC -- Australian Research Council