MMSN -- Seed Funding Application

SRI SR0354691 Seed Funding Application Text

A Grid Enabled Network for the Molecular and Materials Structure Sciences

Initiative Summary

The Molecular and Materials Structure Network will propel leading-edge Science by building powerful e-Science resources that will compel innovative collaborations of profound National benefit. Remote access will be developed for structure determination instruments, including the Research Reactor and Australian Synchrotron. A structure database with cross disciplinary content and powerful visualisation and analysis capabilities will exemplify "smart information use". Encompassing physics, computer science, chemistry and biochemistry, and catalysing interaction across these disciplines, the MMSN will impact all four National Research Priority 3 goals, and will be linked to other national and international Grids to become part of the emerging global Grid.

Aims, Significance and Background

The SRI will establish framework details for a Molecular and Materials Structure Network (MMSN) that will have profound national benefit and will deeply impact all four National Research Priority 3 goals. A detailed understanding of environmental processes, of the biological and chemical mechanisms governing human, animal and plant health, and of the physics and chemistry of frontier technologies and advanced materials, critically requires a detailed knowledge of the three-dimensional atomic structure of molecules and materials. The MMSN will link together structure scientists through meetings that will pool knowledge and foster collaborative research endeavours. The network will establish postgraduate 'summer schools' and on-site laboratory training programs. The primary and distinguishing goal of the Network, however, will be the building of a new and powerful e-Science tool that will ensure that Australian scientists continue to push the global leading edge of any research that depends on a knowledge of molecular structure. The new e-Science resource will be a Grid enabled distributed computer network hosting two new services reducing the 'tyranny of distance' within Australia. Molecular structure scientists use complex equipment too costly to replicate and maintain in multiple locations. The MMSN will build a national computer based network providing remote 'real-time' robotic access to sophisticated instrumentation such as that available at USyd and UQ, and anticipated for the Replacement Research Reactor and the Australian Synchrotron. The second service will provide powerful structure database visualisation and analysis, that will, for example, accelerate drug discovery and structure-property research programs. New database techniques will be developed in concert with international e-Science. A particular feature will be mutually interactive structure graphics, simultaneously displayed on multiple monitors anywhere within or outside the country. The two e-Science services will constitute a 21st Century National Collaboratory (an e-Lab: Science 1993, 261, 13) with a very diverse spectrum of scientific, educational and economic benefit. The network will be Grid enabled, established with international collaboration and linkable to similar networks emerging overseas (http://www.sciencegrid.org/ and http://www.nesc.ac.uk/).

Outline of the Proposed Initiative

The SRI will develop a detailed framework for achieving the MMSN goals outlined above. There are three distinct components:

Remote instrument access:
(i) Identify 'test bed' instrument sites for deployment and development of remote access technologies, including robotics. Intended to be of direct relevance to major National facilities, such as the Research Reactor and Australian Synchrotron. X-ray diffraction equipment at USyd and UQ, surface analysis instrumentation at UQ and instrumentation at ANSTO are likely test and development sites.
(ii) Delineate specific hardware and software requirements for the instrument sites, in collaboration with Australian experts and relevant international groups. Emphasis on security.
(iii) Identify hardware and software requirements for end users, including large display devices for group or educational participation in a remote access session.
(iv) Develop a strategy for making the instrument network Grid compatible.
(v) Determine setup and development costs, including assessing the numbers of students and researchers to be involved. Determine which aspects may be funded under the Research Networks program and which should be funded through concerted LIEF and Discovery grant applications.

Database Services:
(i) In collaboration with international groups, identify databases which will be amenable to distribution through the Grid network, each residing on a specific node(s).
(ii) Identify software goals and requirements, including development requirements.
(iii) Determine infrastructure needed for the cluster that will initially host the service prior to being Grid capable.
(iv) Devise strategy for making service Grid capable.
(v) Assess costs, including database purchase costs.

Meetings:
(i) Determine frequency and makeup of meetings to optimise collaborative interactions and maximise input from all parties.
(ii) Assess costs - including participation of selected international experts.
(iii) Plan summer schools for students - including location and costs.

Collaboration

The MMSN goals will be accomplished through cross-disciplinary collaborations involving academic groups, ANSTO, CSIRO, ASRP, WEHI, St. Vincent's Inst. of Medical Research and international groups.

Prof J Huffman of Indiana Uni. is a pioneer of remote access to X-ray diffraction equipment, both lab and synchrotron, and has also developed a structure database system ideally suited as an MMSN database network component.

Prof M Hursthouse of the Uni. of Southampton is developing the use of robots in structure determinations, and is also involved in a significant UK e-Science database initiative that will analyse and store large numbers of molecular structures. There will be concerted collaboration involving Profs Huffman and Hursthouse and the MMSN.

Remote access will be pursued in harmony with international endeavours, particularly with a view to avoiding component incompatibility. Dr P Ellis of the Stanford Synchrotron Research Laboratory will advise the MMSN with respect to remote synchrotron access; the SSRL has implemented a successful remote access program. Input and collaboration will be sought from the developers of the US Materials Micro Characterization Collaboratory, in developing remote access to neutron sources. Advice will also be sought from the US Environmental Molecular Sciences Laboratory, which provides remote access to NMR and Mass Spectrometry equipment and has developed an open source software tool kit of general instrument applicability.

Australia has internationally recognised expertise at the forefront of the development and application of the Grid concept, and all of the leading Australian Grid experts will participate in the Network. Prof A Zomaya is a Grid and networks expert, and Prof. B Pailthorpe is a Grid and visualisation expert.

Australia has an exceptional record of achievement in the molecular and materials structure sciences. Leading groups from Universities, the CSIRO, St. Vincent's Inst. of Medical Research, and the Walter and Eliza Hall Inst. will participate as development sites and end-users.

Once established, new collaborations will evolve naturally as the Network compels the many inherent synergies of structural science. Particularly important will be the catalysis of new collaborative research between Universities and other research organizations, leading to highly effective use of future national facilities such as the Replacement Reactor and the Australian Synchrotron.

Expected Outcomes

It is not possible to understand or develop any molecular or solid state material without knowledge of its three dimensional atomic structure. The determination and rationalization of the relatively small atomic structures comprising micro-magnets, microporous and mesoporous materials, hydrogen storage materials, metal oxides, ceramics, superconductors, minerals, 'smart' materials, piezoelectric materials, magneto- and electro-rheostatic materials, photonic devices, information storage devices, molecular switches and sensors, biomimetic materials, and pharmaceutical materials, though to the large structures of the biological world, critically important to health and well being, will be accelerated and enhanced by the MMSN and its e-Science network. The Network proposal is broad in scope, and in seeking to capitalise on emerging science and technology, it is unquestionably risk taking - but without doubt will it move the research fields involved forward, catalysing dynamic collaborations at new research frontiers.

The SRI will provide a detailed plan for the implementation of the MMSN and its e-Science initiatives. The plan will be costed and delineate which aspects should be funded under the Research Networks Scheme, the LIEF scheme and the Discovery program. The plan will identify all of the participant groups, national and international, including developers, collaborators and end users. The early outcome of the MMSN will be the provision of remote access to uniquely capable structure determination instrument sites, and this will be done in conjunction with planning and providing for remote access development at the Replacement Research Reactor and the Australian Synchrotron. Additionally there will be a database network with exceptional service capabilities that will prove invaluable for the structure sciences. The database network will incorporate and extend new developments in visualisation and analysis, and will be suitable for access from a National Digital Library. The remote instrument access and database networks will be Grid enabled to leverage the benefits of the Grid, and to provide linkage into the emerging global Grid. The Network proposal encapsulates "smart information use" and is in perfect accord with each of the four National Research Priority 3 goals.

Description of Personnel

Kepert, young academic, exceptional research in structural science. Over $1.5M research funding in past 4 years, over $1.8M in infrastructure funding. Prestigious awards inc. 2003 RACI Rennie Medal. Ideal SRI Coordinator and Network Convenor.

Turner, initiated and runs ASRP sponsored national synchrotron data collection program, initiated elaborated e-Science network proposal, to participate as user in development remote access Advanced Photon Source in US (Dr Rick McMullen, NSF proposal NSF03-513).

Zomaya, CISCO Systems Prof. Internetworking, lead development of Grid capabilities. Participation from Australia's other internationally eminent Grid experts Pailthorpe, Abramson and Buyya.

Robinson, Director Bragg Institute and Neutron Scattering and Synchrotron Radiation Group ANSTO. Participate in the development of remote access, particularly as it relates to Replacement Research Reactor and state of the art SAXS and X-ray reflectometry at Lucas Heights.

Hauser, ANSTO, responsible for computer infrastructure for Replacement Research Reactor instrumentation, expertise in computer control of instruments and the Grid.

Gentle, Director Brisbane Surface Analysis Facility, state of the art instrumentation, participate remote access development.

Spackman and Hall, computational/theoretical structural scientists exceptional international standing. UNE and UWA ideal sites for testing remote access. Spackman developed powerful new molecular graphics; will enrich database display and analysis. Hall developed universal data exchange process adopted worldwide by structural sciences for databases and journals, inc. development of 'smart' data dictionaries.

Varghese, Kobe and Martin, Colman, Guss, Parker, internationally leading protein crystallographers. Participate remote access development, particularly as relates to synchrotrons. As users, contribute to development of database network.

Cookson, Deputy Director ChemMatCARS at Advanced Photon Source Argonne US, remote synchrotron access.

Lay and Ridgway, international experts X-ray absorption fine structure.

White, international expert X-ray and neutron small angle scattering.Garrett, Director Australian Synchrotron Research Program, consultant remote synchrotron access.

Kennedy and O'Connor, X-ray and neutron powder diffraction experts. Space limitations prevents inclusion of additional leading groups.

Administering organisation capacity

The University of Sydney has a track record of excellence in supporting and enabling research outcomes of national and international significance. Sydney has an extensive network of research infrastructure, high quality research capacity and a cohort of leading edge research teams providing a strong and innovative research capacity across a diverse range of disciplines. The University hosts the Nanostructural Analysis Network Organisation (NANO) Major National Research Facility, 2 ARC Centres of Excellence, 2 NHMRC Program Grants and 2 Centres of Clinical Excellence. Similarly, Sydney manages the research infrastructure underpinning the Gemini Project, the Ocean Drilling Program, the Australian National Genomic Information Service. The University has also been very successful in commercialising research outcomes and developing strong research partnerships with industry. Sydney is a core member of 21 Cooperative Research Centres and has established 15 spin-off companies since 2001 to further develop innovative intellectual property created by University based researchers.

The University of Sydney has an extensive portfolio of research collaborations at all levels and with a vast range of research organizations from the public and private sector including Universities, CSIRO, Commonwealth and State Government Departments, Rural R&D Corporations, ABB Transmission, BHP Billiton and Telstra Corporation. Internationally, Sydney has a global network of research partners across 37 countries in Europe, North America and Asia.

The University of Sydney has the track record and capacity to successfully initiate, manage, administer and sustain effective research networks delivering innovative research outcomes for national and international benefit.

ARC -- Australian Research Council