1. Laboratory for Computational Molecular Design, RIKEN Center for Biosystems Dynamics Research (BDR), 6-2-3 Furuedai, Suita, Osaka 565-0874, Japan
2. Department of Chemistry and Biochemistry, The City College of New York, New York, New York, USA
3. Drug Discovery Molecular Simulation Platform Unit, RIKEN Center for Biosystems Dynamics Research (BDR), 6-2-3 Furuedai, Suita, Osaka 565-0874, Japan
4. Department of Mathematics, Aston University, Birmingham, UK