1. Open Force Field, Open Molecular Software Foundation, Davis, California 95616, United States
2. Center for Neurotherapeutics, University of California, Irvine, California 92697, United States
3. Department of Chemistry, University of California, Irvine, California 92697, United States
4. Simons Center for Computational Physical Chemistry and Center for Data Science, New York, New York 10004, United States
5. School of Natural and Environmental Sciences, Newcastle University, Newcastle upon Tyne NE1 7RU, United Kingdom
6. Skaggs School of Pharmacy and Pharmaceutical Sciences, The University of California at San Diego, La Jolla, California 92093, United States
7. Department of Chemical and Biological Engineering, University of Colorado Boulder, Boulder, Colorado 80305, United States
8. Department of Pharmaceutical Sciences, University of California, Irvine, California 92697, United States