1. UCL School of Pharmacy, 29−39 Brunswick Square, London WC1N 1AX, United Kingdom
2. Department of Chemistry and Centre for Scientific Computing, University of Warwick, Coventry CV4 7AL, United Kingdom
3. Computational Biophysics Laboratory, Institute of Life Sciences Research, University of Bradford, Yorkshire BD7 1DP, United Kingdom
4. Biophysics Centre, Institute of Structural and Molecular Biology and Department of Biological Sciences, Birkbeck, University of London, London WC1E 7HX, United Kingdom
5. School of Physics, University of Exeter, Stocker Road, Exeter EX4 4QL, United Kingdom
6. GlaxoSmithKline, Pharmaceuticals R&D, Medicines Research Centre, Gunnels Wood Road, Stevenage SG1 2NY, United Kingdom