Around the UK computational structural biologists are putting the finishing touches to the program that will allow large-scale modelling of such processes as enzyme-substrate interactions and permit in-silico experiments on processes like molecular transport across membranes and — eventually — the physiological behaviour of whole organs.

These large scale programs will run on a new supercomputer — the HPCx — currently being commissioned. The HPCx is rated ninth fastest in the world — capable of 7 trillion calculations per second. When optimization is complete in a few months it will be the fifth fastest, claims a spokesman for the HPCx operating consortium, which comprises the University of Edinburgh, the Council for the Central Laboratory for the Research Councils and IBM. By 2006, just before a significant increase in the dataflow of new protein structures is expected to emerge from the UK's proposed Diamond synchrotron, HPCx will...

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