1. Department of Chemistry, Columbia University, New York, New York 10036, Schrödinger, L.L.C., 120 W. 45th Street, New York, New York 10036, Schrödinger, L.L.C., 1500 SW First Avenue, Portland, Oregon 97201, and D. E. Shaw Research and Development, 120 W. 45th Street, New York, New York 10036