Publications
| 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 | "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 | "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 | "Protein-Ligand Binding Free Energy Calculations with FEP+" Wang, L; Chambers, J; Abel, R, Biomolecular Simulations, 2019, 2022, 201-232 | FEP+ | 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 | "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 | "Molecular simulation driven experiment for formulation of fixed dose combination of Darunavir and Ritonavir as anti-HIV nanosuspension" Mehta, C.H., Narayan, R., Aithal, G., Pandiyan, S., Bhat, P., Dengale, S., Shah, A., Nayak, U.Y., Garg, S., Journal of Molecular Liquids, 2019, 293, 111469 | 2019 | |
| "Two PKA RIa holoenzyme states define ATP as an isoform-specific orthosteric inhibitor that competes with the allosteric activator, cAMP" Lu, T.-W., Wu, J., Aoto, P.C., Weng, J.-H., Ahuja, L.G., Sun, N., Cheng, C.Y., Zhang, P., Taylor, S.S., PNAS, 2019, 116 (33), 16347-16356 | 2019 | ||
| ö | "Promoting transparency and reproducibility in enhanced molecular simulations" Bonomi, M., et al., Nature Methods, 2019, 16 (8), 670-673 | 2019 | |
| "Conformational communication mediates the reset step in t6A biosynthesis" Luthra, A., Paranagama, N., Swinehart, W., Bayooz, S., Phan, P., Quach, V., Schiffer, J.M., Stec, B., Iwata-Reuyl, D., Swairjo, M.A., Nucleic Acids Res., 2019, 47 (12), 6551-6567 | 2019 |
ö indicates papers (co)authored by Schrödinger scientist(s).