Publications
| 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 | "Channelrhodopsin-2 function is modulated by residual hydrophobic mismatch with the surrounding lipid environment" Richards, R., Mondal, S., Weinstein, H., Dempski, R.E., Applied Sciences (Switzerland), 2019, 9 (13), 2674 | 2019 | |
| "Multi-Granulin Domain Peptides Bind to Pro-Cathepsin D and Stimulate Its Enzymatic Activity More Effectively Than Progranulin in Vitro" Butler, V.J., Cortopassi, W.A., Gururaj, S., Wang, A.L., Pierce, O.M., Jacobson, M.P., Kao, A.W., Biochemistry, 2019, 58 (23), 2670-2674 | 2019 | ||
| 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 indicates papers (co)authored by Schrödinger scientist(s).