1. Molecular Modeling Group, Swiss Institute of Bioinformatics, UNIL Sorge, 1015 Lausanne, Switzerland
2. Department of Physiology and Biophysics, Weill Cornell Medicine, New York, New York 10065, USA
3. Department of Chemistry, New York University, New York, New York 10003, USA
4. Courant Institute of Mathematical Sciences, New York University, New York, New York 10012, USA
5. NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 3663 Zhongshan Road North, Shanghai 200062, China