Adaptive Collective Variables: Automatic Identification and Application of Multiresolution Modelling

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Computer modelling is a powerful tool for understanding at the atomic level how biological molecules and systems work. These simulations require extremely powerful computers and even then they are not always able to produce simulations that are as long or as detailed as we really need. One approach to help overcome this is to concentrate most of the computer power on giving detailed information about small, key regions of the system while the surroundings are simulated more roughly. This is called multiscale, or multiresolution, modelling.At present there is no good software to do this. The aim of this project is to assemble a group of experts from the US and the UK who have the combination of skills and research experience to tackle this problem. In this network-building stage, we will meet to exchange detailed information about our current research activities, and plan how we can integrate them.We will also undertake a small number of pilot studies to check that our plans are feasable.