Publications
| "Evaluation of Free Energy Calculations for the Prioritization of Macrocycle Synthesis" Paulsen, J.L.; Yu, H.S.; Sindhikara, D.; Wang, L.; Appleby, T.C.; Villaseñor, A.G.; Schmitz, U.; Shivakumar, D., J. Chem. Inf. Model., 2020, 60 (7), 3489–3498 | FEP+, Macrocycles | 2020 | |
| "Controllable Singlet-Triplet Energy Splitting of Graphene Quantum Dots through Oxidation: From Phosphorescence to TADF" Park, M.; Kim, H.S.; Yoon, H.; Kim, J.; Lee, S.; Yoo, S.; Jeon, S., Advanced Materials, 2020, XXX, XXX-XXX | MS Jaguar | 2020 | |
| ö | "Digitalisierung: molekulares Design plattformisieren" Scarbath-Evers, K.; Cappel, D.; Weiser, J., Nachrichten aus der Chemie, 2020, Jul (68), 34-36 | LiveDesign®, FEP+, AutoQSAR | 2020 |
| "Novel, Self-Assembling Dimeric Inhibitors of Human v Tryptase" Giardina, S.F.; Werner, D.S.; Pingle, M.; Feinberg, P.B.; Foreman, K.W.; Bergstrom, D.E.; Arnold, L.D.; Barany, F., J. Med. Chem., 2020, 63(6), 3004–3027 | LigPrep, Maestro, Protein Preparation Wizard, OPLS3e | 2020 | |
| "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 | "Macromolecular refinement of X-ray and cryo-electron microscopy structures with Phenix / OPLS3e for improved structure and ligand quality" van Zundert, G.CP; Moriarty, N.W.; Sobolev, O.V.; Adams, P.D.; Borrelli, K.W., BioRxiv, 2020, Preprint, XXX-XXX | OPLS3e | 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 |
ö indicates papers (co)authored by Schrödinger scientist(s).