Publications
| "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 | "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 | "Relative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein-Protein Interfaces" Clark, A.J.; Negron, C.; Hauser, K.; Sun, M.; Wang, L.; Abel, R.; Friesner, R.A., Journal of Molecular Biology, 2019, , | BioLuminate®, Prime, FEP+ | 2019 |
| ö | "Molecular Structure Extraction from Documents Using Deep Learning" Staker, J.; Marshall, K.; Abel, R.; McQuaw, C.M., J. Chem. Inf. Model., 2019, 59(3), 1017–1029 | 2019 | |
| ö | "Reaction-based Enumeration, Active Learning, and Free Energy Calculations to Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin Dependent Kinase 2 Inhibitors" Konze, K.; Bos, P.; Dahlgren, M.; Leswing, K.; Tubert-Brohman, I.; Bortolato, A.; Robbason, B.; Abel, R.; Bhat, S., ChemRxiv, 2019, preprint, https://doi.org/10.26434/chemrxiv.7841270.v3 | FEP+ | 2019 |
ö indicates papers (co)authored by Schrödinger scientist(s).