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Details of Grant 

EPSRC Reference: EP/C536274/1
Title: Age Concern: Crystallographic Software for the Future
Principal Investigator: Howard, Professor JAK
Other Investigators:
Bourhis, Dr L Puschmann, Professor H
Researcher Co-Investigators:
Project Partners:
Department: Chemistry
Organisation: Durham, University of
Scheme: Standard Research (Pre-FEC)
Starts: 01 October 2005 Ends: 31 March 2011 Value (£): 939,910
EPSRC Research Topic Classifications:
Chemical Structure Software Engineering
EPSRC Industrial Sector Classifications:
No relevance to Underpinning Sectors
Related Grants:
Panel History:  
Summary on Grant Application Form
The experimental technique of crystallography enables us to see what molecules really look like. It enables us to visualise atoms that make up all crystalline materials from the simplest (such as table salt) to complex molecules which form the basis of all living organisms (such as haemoglobin, DNA, viruses). Between these extremes, crystallography lets us explore the structure of metals and alloys, of semi-conductors found in electronic devices, of drugs and of fertilizers. Because crystallography is so important for our understanding of chemistry, physics and molecular biology, it is no surprise that several British Nobel Prize Winners based their work on crystallographic studies. Chemists, biologists, physicists, geochemists and other scientists use the basic ideas provided by crystallography to solve very different problems. We share the need for complicated, flexible and fast computer programs. These are highly specialised, mathematically very complex tools enabling us to deal with large quantities of data required to solve even the simplest problems. Some of the mathematical knowledge needed to make these programs can be learnt from books, but more important are the years of expertise and experience in the existing programs. Surprisingly, all single crystal program systems still used in non-biological crystallography are based on programs written 20-30 years ago. Of course these programs have been modified during this period as new ideas developed, but incredibly, in every case the changes have been supervised by those involved in the original projects. These are the only people who actually know in detail how the programs work. The original authors are now in the final years of their careers, or retired, and sadly some have died.Imagine what would happen in a few years time if the only people who now knew how to design car engines or telephone exchanges were in their sixties. If that knowledge were not shared before they died, the social and economic consequences would be massive. In reality, car and telecommunications industries are always training new people in the required skills, but in crystallographic computing, this has not happened. Young people do write programs, but these are now always focussed onto the needs of a new instrument, or highly specialised applications. Unlike the situation 30 years ago, there are no young people in tenured posts with enough experience to design a whole crystallographic system single handed. The old systems/programmers will not last for ever, and they hold very valuable experience not recorded elsewhere. We need to harness this knowledge before it is lost. We propose to do this by using the expertise of a few young people who have the latest mathematical/ computational skills with which to create a truly flexible and modern tool for the benefit of all diffraction sciences. We shall be channelling literally 100's of years of combined crystallographic knowledge from within the applicants' teams, together with that of the steering/advisory groups and other crystallographers who wish to contribute to the project once established. We believe that we are in a uniquely fortunate position to undertake this much needed task - just in time, before it is too late to do so.
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