Publications
| ö | "A Structural Change in Butyrophilin upon Phosphoantigen Binding Underlies Phosphoantigen-Mediated Vg9Vd2 T Cell Activation" Yang, Y., et al., Immunity, 2019, 50 (4), 1043 | 2019 | |
| ö | "Structure-activity relationship studies of Bz amide-containing a-GalCer derivatives as natural killer T cell modulators" Kishi, J., Inuki, S., Hirata, N., Kashiwabara, E., Yoshidome, D., Ichihara, O., Fujimoto, Y., Bioorganic and Medicinal Chemistry Letters, 2019, 29 (8), 970-973 | 2019 | |
| ö | "On Achieving High Accuracy in Quantum Chemical Calculations of 3d Transition Metal Systems: A Comparison of Auxiliary-Field Quantum Monte Carlo with Coupled Cluster, Density Functional Theory, and Experiment for Diatomic Molecules" Shee, J., Rudshteyn, B., Arthur, E.J., Zhang, S., Reichman, D.R., Friesner, R.A., Journal of Chemical Theory and Computation, 2019, 15 (4), 2346-2358 | 2019 | |
| ö | "Mechanisms for Benzene Dissociation through the Excited State of T4 Lysozyme L99A Mutant" Feher, V.A., Schiffer, J.M., Mermelstein, D.J., Mih, N., Pierce, L.C.T., McCammon, J.A., Amaro, R.E., Biophysical Journal, 2019, 116 (2), 205-214 | 2019 | |
| ö | "Inhibition of Acetyl-CoA Carboxylase by Phosphorylation or the Inhibitor ND-654 Suppresses Lipogenesis and Hepatocellular Carcinoma" Lally, J.S.V., Ghoshal, S., DePeralta, D.K., Moaven, O., Wei, L., Masia, R., Erstad, D.J., Fujiwara, N., Leong, V., Houde, V.P., Anagnostopoulos, A.E., Wang, A., Broadfield, L.A., Ford, R.J., Foster, R.A., Bates, J., Sun, H., Wang, T., Liu, H., Ray, A.S., Cell Metabolism, 2019, 29 (1), 174 | 2019 | |
| ö | "Using molecular simulation with high-temperature composites resins" Faiz Afzal, M.A., Sanders, J., Goldberg, A., Browning, A.R., Halls, M.D., International SAMPE Technical Conference, 2019, 2019-May, 1 | 2019 | |
| "Exploring the Mechanism of Hypochlorous Acid Decomposition in Aqueous Solutions" Busch, M.; Simic, N.; Ahlberg, A., Phys. Chem. Chem. Phys., 2019, 21, 19342 | MS Jaguar | 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 | ||
| 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 | "GemSpot: A Pipeline for Robust Modeling of Ligands into CryoEM Maps" Robertson, M.J.; van Zundert, G.C.P.; Borrelli, K.; Skiniotis, S., bioRxiv, 2019, 750778, Preprint | Desmond, Glide, Induced Fit | 2019 |
ö indicates papers (co)authored by Schrödinger scientist(s).