Publications
| 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 | "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 | "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 | |
| "TD-DFT and Experimental Methods for Unraveling the Energy Distribution of Charge-Transfer Triplet/Singlet States of a TADF Molecule in a Frozen Matrix" Woo, S-J.; Kim, J-J., J. Phys. Chem. A, 2021, 125(5), 1234–1242 | MS Jaguar | 2021 | |
| "A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage" Zhang, Q., Khetan, A., Er, S., Sci Rep, 2021, 11, 4089 | MS Jaguar | 2021 | |
| "Computational Investigations of the Lithium Superoxide Dimer Rearrangement on Noisy Quantum Devices" Gao, Q.; Nakamura, H.; Gujarati, T.P.; Jones, G.O.; Rice, J.E.; Wood, S.P.; Pistoia, M.; Garcia, J.M.; Yamamoto, N., J. Phys. Chem. A, 2021, 125(9), 1827–1836 | MS Jaguar | 2021 |
ö indicates papers (co)authored by Schrödinger scientist(s).