Publications
| "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 | |
| "Fundamental Limits to the Electrochemical Impedance Stability of Dielectric Elastomers in Bioelectronics" Le Floch, P.; Molinari, N.; Nan, K; Zhang, S.; Kozinsky, B.; Suo, Z.; Liu, J., Nano Letters, 2020, 20 (1), 224-233 | MS Jaguar | 2020 | |
| "High-Performance and Reliable Lead-Free Layered-Perovskite Transistors" Zhu, H.; Liu, A.; Shim, K.I.; Hong, J.; Han, J.W.; Noh, Y-Y., Advanced Materials, 2020, 32(31), XXX-XXX | MS Jaguar | 2020 | |
| 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., J. Chem. Inf. Model., 2019, 59, 9, 3782–3793 | 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 indicates papers (co)authored by Schrödinger scientist(s).