Publications
| ö | "Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE's)" Moraca, F.; Negri, A.; de Oliveira, C.; Abel, R., J. Chem. Inf. Model., 2019, 59(6), 2729-2740 | FEP+ | 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, , 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 | "Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic Mn3MO4 Cubane and Fe3MO(OH) and Mn3MO(OH) Clusters" Lionetti, D.; Suseno, S.; Tsui, E. Y.; Lu, L.; Stich, T. A.; Carsch, K. M.; Nielsen, R. J.; Goddard, W. A.; Britt, R. D.; Agapie, T., Inorg. Chem., 2019, 58(4), 2336-2345 | MS Jaguar | 2019 |
| ö | "Generation of Tautomers Using Micro-pKa's" Watson, M.A.; Yu, H.S.; Bochevarov, A.D., J. Chem. Inf. Model., 2019, 59(6), 2672-2689 | Jaguar | 2019 |
| ö | "Noncovalent inhibitors reveal BTK gatekeeper and auto-inhibitory residues that control its transforming activity" Wang, S; Mondal, S; Zhao, C; Berishaj, M; Ghanakota, P; Batlevi, CL; Dogan, A; Seshan, VE, Abel, R; Green, MR; Younes, A; Wendel, H-G, JCI Insight, 2019, 4(12), e127566 | FEP+ | 2019 |
| ö | "Protein-Ligand Binding Free Energy Calculations with FEP+" Wang, L; Chambers, J; Abel, R, Biomolecular Simulations, 2019, 2022, 201-232 | FEP+ | 2019 |
| ö | "Rigorous Free Energy Perturbation Approach to Estimating Relative Binding Affinities between Ligands with Multiple Protonation and Tautomeric States" Oliveira, C; Yu, HS; Chen, W; Abel, R; Wang, L, J. Chem. Theory Comput., 2019, 15 (1), 424-435 | FEP+ | 2019 |
ö indicates papers (co)authored by Schrödinger scientist(s).