Publications
| ö | "Protein-Ligand Binding Free Energy Calculations with FEP+" Wang, L; Chambers, J; Abel, R, Biomolecular Simulations, 2019, 2022, 201-232 | 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 | "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 indicates papers (co)authored by Schrödinger scientist(s).