Publications
| "Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia" Wan, H.; Selvaggio, G.; Pearlstein, R.A., BioRxiv, 2020, Preprint, XXX-XXX | LigPrep, MacroModel, SiteMap | 2020 | |
| ö | "Massive Theoretical Screen of Hole Conducting Organic Materials in the Heteroacene Family by Using a Cloud-Computing Environment" Matsuzawa, N.N.; Arai, H.; Sasago, M.; Fujii, E.; Goldberg, A.; Mustard, T.J.; H. Kwak, S.; Giesen, D.J.; Ranalli, F.; Halls, M.D., J. Phys. Chem., 2020, 124(10), 1981–1992 | MS Jaguar | 2020 |
| ö | "Improving the Accuracy of Protein Thermostability Predictions for Single Point Mutations" Duan, J.; Lupyan, D.; Wang, L., Biophysical Society, 2020, 119 (1), 115-127 | 2020 | |
| "Enhancing Water Sampling in Free Energy Calculations with Grand Canonical Monte Carlo" Ross, G.A.; Russell, E.; Deng, Y.; Lu, C.; Harder, E.D.; Abel, R.; Wang, L.;, J. Chem. Theory Comput., 2020, X, | FEP+ | 2020 | |
| "Cu (I)-Catalyzed Enantioselective [5+ 1] Cycloaddition of N-Aromatic Compounds and Alkynes via Chelating Assisted 1, 2-Dearomative Addition" De, N.; Ko, D.; Baek, S.; Oh, C.; Kim, J.; Baik, M.H.; Yoo E.J., ACS Catalysis, 2020, 10, (19), 10905–10913 | 2020 | ||
| "Naphthalene Benzimidazole Based Neutral Ir(III) Emitters for Deep Red Organic Light-Emitting Diodes" Rajakannu, P; Kim, H.S.; Lee, W.; Kumar, A.; Lee, M.H.; Yoo, S., Inorg. Chem., 2020, 59(17), 12461–12470 | MS Jaguar | 2020 | |
| "Polarity- and molecular orbital-engineered host materials for stable and efficient blue thermally activated delayed fluorescence" Ihn, S-G.; Jeong, D.; Kwon, E.; Kim, Sa.; Chung, Y.S.; Sim, M.; Chwae, J.; Koishikawa, Y.; Jeon, S.O.; Kim, J.S.; Kim, J.; Nam, S.; Choi, H.; Kim, Su., Research Square, 2020, Preprint, XXX-XXX | OPLS4, MS Jaguar | 2020 | |
| ö | "Is structure based drug design ready for selectivity optimization?" Albanese, S.K.; Chodera, J.D.; Volkamer, A.; Keng, S.; Abel, R.; Wang, L., bioRxiv, 2020, Pre Print, 1-35 | FEP+ | 2020 |
| ö | "Advancing Free-Energy Calculations of Metalloenzymes in Drug Discovery via Implementation of LFMM Potentials" Dajnowicz, S.; Ghoreishi, D.; Modugula, K.; Damm, W.; Harder, E.D.; Abel, R.; Wang, L.; Yu, H.S., J. Chem. Theory Comput., 2020, X, X-X | FEP+ | 2020 |
| ö | "Water Thermodynamics of Peptide Toxin Binding Sites on Ion Channels" Shah, B.; Sindhikara, D.; Borrelli, K.; Leffler, A.E.;, Toxins, 2020, 12 (10), 652 | WaterMap | 2020 |
ö indicates papers (co)authored by Schrödinger scientist(s).