Publications
| 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 | "An allosteric mechanism for potent inhibition of human ATP-citrate lyase" Wei, J.; Leit, S.; Kuai, J.; Therrien, E.; Rafi, S.; Harwood Jr, H.J.; DeLaBarre, B.; Tong, L., Nature, 2019, 568, 566–570 | 2019 | |
| ö | "Predicting mutations deleterious to function in beta-lactamase TEM1 using MM-GBSA" Negron, C.; Pearlman, D.A.; del Angel, G., PLoS ONE, 2019, 14(3), e0214015 | BioLuminate®, Protein Preparation Wizard | 2019 |
| ö | "Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia" Minuesa, G.; Albanese, S. K.; Xie, W.; Kazansky, Y.; Worroll, D. et al., Nature Communications, 2019, 10, 2691 (2019) | Glide, Induced Fit, Protein Preparation Wizard, SiteMap, WaterMap | 2019 |
| "Rapid Multiscale Computational Screening for OLED Host Materials" Sylvinson M. R., D.; Chen, H-F.; Martin, L. M.; Saris, P. J. G.; Thompson, M. E., ACS Appl. Mater. Interfaces, 2019, 11(5), 5276-5288 | 2019 | ||
| "Understanding molecular fragmentation in blue phosphorescent organic light-emitting devices" Jeong, C.; Coburn, C.; Idris, M.; Li, Y.; Djurovich, P. I.; Thompson, M. E.; Forrest, S. R., Organic Electronics, 2019, 64, 15-21 | MS Jaguar | 2019 | |
| "Low-temperature, high-growth-rate ALD of SiO2 using aminodisilane precursor" Nam, T.; Lee, H.; Choi, T.; Seo, S.; Yoon, C. M. et al., Applied Surface Science, 2019, 485, 381-390 | 2019 |
ö indicates papers (co)authored by Schrödinger scientist(s).