MMSN -- Australian Expertise

The electron microscopy community has pioneered research into the provision of remote access to structure determination instrumentation both nationally and internationally (https://telescience.ucsd.edu/). In Australia the Nanostructural Analysis Network Organisation (NANO) has expertise in the provision of remote instrument access. Instrumentation at the University of Queensland NANO node is already accessible through the Access Grid, and remote access is being developed at the University of Sydney node. The Director of the Nanostructural Analysis Network Organisation (NANO) is an MMSN participant, and NANO expertise in the provision of remote instrument access will be utilised in developing the MMSN network; the relationship will inevitably be synergistic.

Australia is fortunate in having four leading Grid Research groups; that of Prof. David Abramson at Monash University, Prof. Albert Zomaya, who holds the Cisco Internetworking Chair at Sydney University, Prof. Bernard Pailthorpe at Queensland University, and Dr Raj Buyya at Melbourne University. These researchers are internationally prominent, making substantial development contributions and leading major Grid computing conferences. Prof. Albert Zomaya is a distinguished expert in computer networks and parallel computing, and heads the Advanced Networking Research Group at Sydney University. Prof. David Abramson led the development of Nimrod-G which has become a standard Grid e-Science application for distributed parametric studies. Prof. Abramson and Dr Buyya subsequently applied Nimrod-G computing to search and analyse large molecular database content for drug discovery studies The recent inception of the GriddLeS project is of particular relevance to the MMSN in promising to simplify the utilisation of legacy software in a Grid environment. Dr Buyya is leading the Gridbus Project developing a grid economy-driven Data Grid and virtual organisation creating technologies for e-Science and e-Business applications. Prof. Bernard Pailthorpe is the Director of the Advanced Computational Modelling Centre at the University of Queensland, with expertise in modelling, visualisation and Grid computing. All four groups are participants in the Molecular and Materials Structure Network.

Australia has a well established pedigree in the molecular and materials structure sciences. The Braggs pioneered the use of X-ray diffraction for molecular structure determination, utilised today in successful rational drug design programs such as the development of the first anti-viral drug, Relenza, by Prof Peter Colman and Prof Jose Varghese. Prof David Winkler at the CSIRO Molecular Science Division has developed a powerful structure-activity analysis package called MOLSAR, for drug discovery research. Associate Professor Jenny Martin leads a protein structure group at Queensland University using rational drug design methods in the search for better pharmaceutical agents. Prof Michael Parker is one of the world leaders in the study of glutathione transferases, and membrane-associating proteins.

Prof Mark Spackman, ARC Professorial Fellow at the University of New England, is internationally a leading computational molecular structure researcher. In addition to seminal experimental and theoretical studies in the determination and analysis of electron distributions in molecules, central to their chemical and biological properties, his group has developed a powerful graphical representation of molecular interactions in the solid state (Hirshfeld Surface).

Prof Sydney Hall from the University of Western Australia is likewise a very eminent computational and theoretical structure researcher. Prof Hall developed a particularly powerful and flexible package, XTAL, for structure analysis using X-ray diffraction data. Prof. Hall, was also responsible for the design and development of the Self-defining Text Archive and Retrieval (STAR) file used widely in the structural sciences for representing, exchanging and verifying scientific data. Its discipline specific application in crystallography as the Crystallographic Information File (CIF) has become ubiquitous as the standard structural representation, data exchange and validation format. The CIF is used for the CSD, PDB and ICSD databases, and is used by the IUCr for structure validation. A CIF is now required by Journals for peer review of small molecule structures submitted for publication.

Prof Hyde, Dr Tomaso Aste and Dr Arthur Sakellariou from the Australian National University, have diverse interests in theoretical and experimental structural science, including the use of tomography for materials structure analysis.

ARC -- Australian Research Council