| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| ö | "Relative Binding Affinity Prediction of Charge-Changing Sequence Mutations with FEP in Protein-Protein Interfaces" Clark, A.J.; Negron, C.; Hauser, K.; Sun, M.; Wang, L.; Abel, R.; Friesner, R.A., Journal of Molecular Biology, 2019, , | BioLuminate, Prime, FEP+ | 2019 |
| ö | "Molecular Structure Extraction from Documents Using Deep Learning" Staker, J.; Marshall, K.; Abel, R.; McQuaw, C.M., J. Chem. Inf. Model., 2019, 59(3), 1017–1029 | 2019 | |
| ö | "An allosteric mechanism for potent inhibition of human ATP-citrate lyase" Wei, J.; Leit, S.; Kuai, J.; Therrien, E.; Rafi, S.; Harwood Jr, H.J.; DeLaBarre, B.; Tong, L., Nature, 2019, 568, 566–570 | 2019 | |
| ö | "Predicting mutations deleterious to function in beta-lactamase TEM1 using MM-GBSA" Negron, C.; Pearlman, D.A.; del Angel, G., PLoS ONE, 2019, 14(3), e0214015 | BioLuminate, Protein Preparation Wizard | 2019 |
| ö | "OPLS3e: Extending Force Field Coverage for Drug-Like Small Molecules" Roos, K.; Wu, C.; Damm, W.; Reboul, M.; Stevenson, J.M.; Lu, C.; Dahlgren, M.K.; Mondal, S.; Chen, W.; Wang, L.; Abel, R.; Friesner, R.A.; Harder, E.D., J. Chem. Theory Comput., 2019, 1863–1874, | OPLS3e | 2019 |
| ö | "Reaction-based Enumeration, Active Learning, and Free Energy Calculations to Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin Dependent Kinase 2 Inhibitors" Konze, K.; Bos, P.; Dahlgren, M.; Leswing, K.; Tubert-Brohman, I.; Bortolato, A.; Robbason, B.; Abel, R.; Bhat, S., ChemRxiv, 2019, preprint, https://doi.org/10.26434/chemrxiv.7841270.v3 | FEP+ | 2019 |
| "Adsorption properties of graphene towards the ephedrine - A frequently used molecule in sport" Armaković, S.; Armaković, S.; Tomić, B.T.; Pillai, R.R.; Panicker, C.Y., Comput. Theor. Chem., 2018, 1124 (15), 39-50 | Desmond, MS Jaguar | 2018 | |
| "Photocatalytic degradation of 4-amino-6-chlorobenzene-1,3-disulfonamide stable hydrolysis product of hydrochlorothiazide: Detection of intermediates and their toxicity" Armaković, S.; Armaković, S.; Četojević-Simin D.; Šibul, F.; Abramović, B., Environ. Pollut., 2018, 233, 916-924 | Desmond, MS Jaguar | 2018 | |
| "Understanding reactivity of two newly synthetized imidazole derivatives by spectroscopic characterization and computational study" Hossain, M.; Renjith, T.; Mary, Y.; Resmi, K.; Armaković, S.; Armaković, S.; Ashis, N.; Vijayakumar, G.; Alsenoy, C., J. Molec. Struct., 2018, In Press, doi.org/10.1016/j.molstruc.2018.01.029 | Desmond, MS Jaguar | 2018 | |
| "Complexes of Zn(II) and Cd(II) with 2-acetylpyridine -aminoguanidine - Syntheses, structures and DFT calculations" Radanović, M.; Rodić, M.; Vojinović-Ješić, L.; Armaković, S.; Armaković, S.; Leovac, V. , Inorganica Chimica Acta., 2018, In Press, doi: 10.1016/j.ica.2017.12.038. | Desmond, MS Jaguar | 2018 |
ö indicates papers (co)authored by Schrödinger scientist(s).