Publications
| ö | "General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes" Yu, HS.; Modugula, K.; Ichihara, O.; Kramschuster, K.; Keng, S.; Abel, R.; Wang, L., J. Chem. Theory Comput., 2021, 17 (1), 450–462 | FEP+ | 2021 |
| ö | "Efficient Exploration of Chemical Space with Docking and Deep-Learning" Yang, Y.; Yao, K.; Repasky, M. P.; Leswing, K.; Abel, R.; Shoichet, B.; Jerome, S., ChemRxiv, 2021, Preprint, XXX-XXX | Active Learning Applications | 2021 |
| ö | "Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding" Miller, E.B.; Murphy, R.B; Sindhikara, D.; Borrelli, K.W.; Grisewood, M.J.; Ranalli, F.; Dixon, S.L.; Jerome, S.; Boyles, N.A.; Day, T.; Ghanakota, P.; Mondal, S.; Rafi, S.B.; Troast, D.M.; Abel, R.; Friesner, R.A., J. Chem. Theory Comput., 2021, XXXX, XXX-XXX | IFD-MD | 2021 |
| 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., Structure, 2021, , | OPLS4 | 2021 |
| ö | "Potency-Enhancing Mutations of Gating Modifier Toxins for the Voltage-Gated Sodium Channel NaV1.7 Can Be Predicted Using Accurate Free-Energy Calculations" Katz, D.; Sindhikara, D.; DiMattia, M.; Leffler, A.E., Toxins, 2021, 13(3), 193 | FEP+, WaterMap | 2021 |
| "One-Pot Chemo-bioprocess of PET Depolymerization and Recycling Enabled by a Biocompatible Catalyst, Betaine" Kim, D.H.; Han, D.O.; Shim, K.I.; Kim, J.K.; Pelton, J.G.; Ryu, M.H.; Joo, J.C.; Han, J.W.; Kim, H.T.; Kim, K.H., ACS Catal., 2021, 11(7), 3996–4008 | MS Jaguar | 2021 | |
| "Ultrathin and Bifunctional Polymer-Nanolayer-Embedded Separator to Simultaneously Alleviate Li Dendrite Growth and Polysulfide Crossover in Li-S Batteries" Lim, W-G.; Oh, S.; Jeong, J.; Jang, W.; Shim, K.I.; Kim, S.; Han, J.W.; Im, S.G.; Lee, J., ACS Appl. Energy Mater., 2021, 4(1), 611–622 | MS Jaguar | 2021 | |
| "Clobetasol Propionate Is a Heme-Mediated Selective Inhibitor of Human Cytochrome P450 3A5" Wright, W.C.; Chenge, J.; Wang, J.; Girvan, H.M.; Yang, L.; Chai, S.C.; Huber, A.D.; Wu, J.; Oladimeji, P.O.; Munro, A.W.; Chen, T., J. Med. Chem., 2020, 63 (3), 1415–1433 | Desmond, Glide, Maestro, Protein Preparation Wizard | 2020 | |
| ö | "Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects" Schindler, C.; Baumann, H.; Blum, A.; Böse, D.; Buchstaller, H-P.; Burgdorf, L.; et al. , J. Chem. Inf. Model., 2020, Preprint, xx-xx | FEP+ | 2020 |
| ö | "Quantifying the Extent of Ligand Incorporation and the Effect on Properties of TiO2 Thin Films Grown by Atomic Layer Deposition Using an Alkoxide or an Alkylamide" Dufond, M.E.; Diouf, M.W.; Badie, C.; Laffon, C.; Parent, P.; Ferry, D.; Grosso, D.; Kools, J.C.S.; Elliott, S.D.; Santinacci, L., Chem. Mater., 2020, 32 (4), 1393-1407 | MS Jaguar | 2020 |
ö indicates papers (co)authored by Schrödinger scientist(s).