1. Department of Chemistry, Chemical Theory Center, Nanoporous Materials Genome Center, and Minnesota Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States
2. Department of Chemistry and Biochemistry, Texas Christian University, Fort Worth, Texas 76110, United States
3. Shanghai Engineering Research Center of Molecular Therapeutics and New Drug Development, School of Chemistry and Molecular Engineering, East China Normal University, Shanghai, 200062, China
4. The National and Local Joint Engineering Laboratory of Animal Peptide Drug Development, College of Life Sciences, Hunan Normal University, Changsha, 410006, China
5. NYU-ECNU Center for Computational Chemistry at NYU Shanghai, 200062, China
6. Gaussian, Inc., Wallingford, Connecticut 06492, United States