Posted on: 14 September 2006
Scientists at Trinity College’s Institute for Information Technology and Advanced Computing (IITAC) are developing new drugs to combat breast cancer. “Research undertaken by IITAC investigators is of major scientific and medical significance,” said Professor Graeme Watson of TCD’s School of Chemistry and IITAC’s principal investigator at the IITAC Open Day on September 13 last. IITAC is a Higher Education Authority (HEA) funded research programme in scientific computing, linking researchers in physical sciences, computer science and biological science.
IITAC has invested in a multi-million euro suite of super-computing equipment and visualization facilities which were launched at the Open Day by the Minister for Education and Science, Ms Mary Hanafin TD. “These facilities now make a significant contribution to TCD’s ability to compete on the international stage in the area of materials and biomaterials modelling and visualization. These types of initiatives help to ensure that Ireland continues to secure a significant share of foreign direct investment relative to our size and remains the location of choice for manufacturing and international services in areas such as electronics, pharmaceuticals and financial services,” said Minister Hanafin.
The purchase of Ireland’s first immersive three-dimensional (3D) visualization facility and capability supercomputer was funded by the HEA Programme for Research in Third Level Institutes (PRTLI). IITAC has also installed Ireland’s first protein X-Ray Diffractometer (XRD) and a MALDI-TOF Mass Spectrometer, one of only seven world-wide.
Increasingly, the most important scientific problems can only be tackled by multi-disciplinary teams of researchers. The IITAC project has a number of active interdisciplinary projects in the areas of nano-materials, biomolecular modelling and visualization in the IITAC programme. Commenting on the significance of IITAC’s research programme and facilities, Professor Watson said: “It has provided vital infrastructure and facilities to enable world-class research in advanced scientific computing to further our understanding of bio-molecular and physical sciences. Research being carried out in IITAC, utilizing the latest in computer and visualization technology, has provided significant benefits for interdisciplinary research and teaching and has allowed a significant increase in the number of PhD students trained in the areas of strategic importance to Ireland.”
“One of the IITAC projects is using these vital pieces of equipment to study the functions of the oestrogen receptor and designing drugs to help prevent breast cancer,” said Professor Watson. Many diseases such as cancer are caused by the inappropriate action of proteins which is often a consequence of genetic mutations. By using the protein XRD, IITAC scientists can examine the structure of the oestrogen receptor. Protein XRD identifies the position of component atoms in space and sophisticated software reconstructs the protein in a computer model.
IITAC researchers then apply high-throughput screening techniques on supercomputers to find molecules (candidate drugs) that interact with the oestrogen receptor. The 3D visualization facility enables researchers to view the interactions between the oestrogen receptor and these candidate drugs. “3D visualization allows IITAC researchers a greater understanding of how drugs interact with the receptor and prevent the spread of cancer,” stated Prof. Watson. Scientists using these facilities manipulate the receptor and examine its response to these candidate drugs. Promising drugs are tested in the laboratory.
Notes to the Editor:1. IITAC is Ireland’s largest and longest running research programme in computational science. The HEA PRTLI-funded research programme has enabled significant research in the fields of biomolecular and physical sciences and visualization with a strong emphasis on multidisciplinary collaboration. The physical sciences elements focus on the fundamental computational methods required to understand the structure and processes in complex physical systems such as materials, molecules and foams. The bio-molecular sciences programme focuses on bio-molecular modelling, rational drug design, structural biology and proteomics. The computer science element focuses on software technologies for visualization, perceptually adaptive graphics and animation.To date, IITAC has trained 41 Ph.D students. The Institute comprises researchers from Trinity College’s Schools of Chemistry, Mathematics, Physics, Biochemistry, Microbiology, Pharmacy and Computer Science. The Institute and its core facilities are managed and maintained by the Trinity Centre for High Performance Computing. IITAC researchers have leveraged the HEA funding to receive additional funding from Science Foundation Ireland, the Health Research Board, Enterprise Ireland and the European Union’s 5th and 6th Framework programmes.
2. The IITAC computing facilities include one of Europe’s largest Infiniband clusters, supplied by IBM and Voltaire. The system was assembled by staff at the Institute and has been running at full capacity since its commissioning. The visualization suite, provided by SGI and Fakespace, features a 5.6m x 2.3m rear-projected, flat screen with stereoscopic display properties. Scientists use virtual reality technology and special shutter glasses to convert their data into 3D viewable objects. IITAC has also installed Ireland’s first protein X-Ray Diffractometer (XRD) and a MALDI-TOF Mass Spectrometer, one of seven world-wide.
