SI2-CHE: ExTASY: Extensible Tools for Advanced Sampling and analYsis

One of the biggest problems we face as we try to develop new materials and new medicines is the enormous gap between the size and complexity of the individual molecules that we understand and can manipulate through chemistry and physics, and the size and complexity of the materials we want to make or biological systems we wish to influence. Computer simulation methods are extremely useful for predicting the properties and behaviour of individual molecules - e.g. of a potential new polymer or a newly-discovered protein - but how will that behaviour relate to the real world situation when we have maybe 1,000,000,000,000,000,000,000 of them together? It is completely beyond the power of computers to deal with this number of individual molecules, but fortunately we don't have to. As long as we can study a big enough sample of them, our predictions of the properties of the bulk material should be reliable. The required sample size is often very large, but fortunately increasingly within the range that the most powerful modern-day computers can deal with. The aim of this project is to develop the software necessary to support these types of 'ensemble' calculations; software which will be very versatile and so theoretically able to applied to very many different areas of science.

Who will benefit from this research:

In the commercial private sector computational modelling methods are applied in a wide range of areas concerned with complex and stochastic simulation, including the design and development of new medicines (not just drug design, but also formulation and delivery), the development of new catalysts, and the prediction of the properties of new materials. This research will allow workers in these fields to perform more rapid and more reliable calculations.

In manufacturing applications where precise control of materials is required e.g. control of thin film microstructure for the development of the next generation lithium ion batteries. This research could be adapted by workers in these fields to study, much more easily, more complex materials and to investigate, though much finer parameter sweeps, how they might be optimised.

In the public sector too there are potential beneficiaries - for example those using computer simulations to model the spread of epidemics, or to model the flow of pedestrians through a shopping centre, and how a safe evacuation could be assured. Workers in these fields could adapt the ExTASY tools to quickly evaluate large numbers of alternative scenarios, or use them in situations where parameters that influence the behaviour and fate of the model are not accurately known.