1. Centre for Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, U.K.
2. Advanced Research Computing Centre, University College London, London WC1H 0AJ, U.K.
3. Institute for Informatics, Faculty of Science, University of Amsterdam, 1098XH Amsterdam, The Netherlands
4. Center for Advanced Studies, Ludwig Maximilian University of Munich, D-80539 München, Germany
5. Science Museum, Exhibition Road, London SW7 2DD, U.K.
6. Sir William Dunn School of Pathology, University of Oxford, Oxford OX1 3RE, U.K.
7. Department of Chemistry, University College London, London WC1h 0AJ, U.K.