1. Department of Chemistry, University of Colorado, Boulder, Colorado 80309
2. University College Cork, Tyndall National Institute, Lee Maltings, Dyke Parade, Cork T12 R5CP, Ireland
3. Department of Electrical Engineering and Automation, Aalto University, Espoo 02150, Finland
4. Schrödinger Inc., 120 West 45th Street, 17th Floor, New York, New York 10036-4041