Publications
| "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 | OPLS3e, 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 | "Automated Design of Macrocycles for Therapeutic Applications: From Small Molecules to Peptides and Proteins" Sindhikara, S.; Wagner, M.; Gkeka, P.; Güssregen, S.; Tiwari, G.; Hessler, G.; Yapici, E.; Li, Z.; Evers, E.;, J. Med. Chem., 2020, X, x-x | Macrocycles | 2020 |
| "Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage" Zhang, Q; Khetan, A.; Er, S., Sci Rep, 2020, 10, 22149 | MS Jaguar | 2020 | |
| "Oxygenated Theonellastrols: Interpretation of Unusual Chemical Behaviors Using Quantum Mechanical Calculations and Stereochemical Reassignment of 7a-Hydroxytheonellasterol" Shin, A-Y.; Lee, H-S.; Lee, Y-J.; Lee, J.S.; Son, A.; Choi, C.; Jihoon Lee, J., Mar. Drugs, 2020, 18(12), 607 | 2020 | ||
| ö | "High-Throughput Molecular Dynamics Simulations and Validation of Thermophysical Properties of Polymers for Various Applications" Afzal, M.; Browning, AR.; Goldberg, A.; Halls, MD.; Gavartin, JL.; Morisato, T.; Hughes, TF.; Giesen, DJ.; Goose, JE., ACS Appl. Polym. Mater., 2020, X, X | 2020 | |
| ö | "OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules" Roos, K.; Wu, C.; Damm, W.; Reboul, M.; Stevenson, J.M.; Lu, C.; Dahlgren, M.K.; Mondal, S.; Chen, W.; Wang, L.; Abel, R.; Friesner, R.A.; Harder, E.D., J. Chem. Theory Comput., 2019, 1863–1874, | OPLS3e | 2019 |
ö indicates papers (co)authored by Schrödinger scientist(s).