| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| "Combined spectroscopic, DFT, TD-DFT and MD study of newly synthesized thiourea derivative" Menon, V.; Sheena, Y.; Shyma, M.; Panicker, C.Y.; Bielenica, A.; Armaković, S.; Armaković, S.; Alsenoy, C., J. Molec. Struct., 2017, 1155, 184-195 | Desmond, MS Jaguar | 2017 | |
| "Synthesis, spectroscopic analyses (FT-IR and NMR), vibrational study, chemical reactivity and molecular docking study and anti-tubercular activity of condensed oxadiazole and pyrazine derivatives" El-Azab, A.; Mary, Y.; Abdel-Aziz, A.; Miniyar, P.; Armaković, S.; Armaković, S., J. Molec. Struct., 2017, 1155, 184-195 | Desmond, MS Jaguar | 2017 | |
| "A complete computational and spectroscopic study of 2-bromo-1, 4-dichlorobenzene - A frequently used benzene derivative" Venkatesh, V.; Govindaraju, M.; Venkatesh, G.; Kamal, C.; Mary, Y.; Panicker, C.; Kaya, S.; Armaković, S.; Armaković, S., J. Molec. Struct., 2017, 1151, 245-55 | MS Jaguar | 2017 | |
| "Synthesis and characterization of phosphorescent isomeric iridium complexes with a rigid cyclometalating ligand" Wei, W.; Lima, S.A.M.; Djurovich, P.; Bossi, A.; Whited, M.; Thompson, M., Polyhedron, 2017, 140, 138-145 | MS Jaguar | 2017 | |
| ö | "Automated Transition State Search and Its Application to Diverse Types of Organic Reactions" Jacobson, L., Bochevarov, A., Watson, M., Hughes, T., Rinado, D., Ehrlich, S., Steinbrecher, T., Vaitheeswaran, S., Philipp, D., Halls, M., Friesner, R., J. Chem. Theory Comput., 2017, 13 (11), 5780–5797 | Jaguar, MS Jaguar | 2017 |
| "Exploring the enantiorecognition mechanism of Cinchona alkaloid-based zwitterionic chiral stationary phases and the basic trans-paroxetine enantiomers" Sardella, R.; Macchiarulo, A.; Urbinati, F.; Ianni, F.; Carotti, A.; Kohout, M.; Lindner, W.; Péter, A.; Ilisz, I., J. Sep. Sci., 2017, 41(6), 1199-1207 | Desmond | 2017 | |
| ö | "Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study" Keränen, H.; Pérez-Benit, L.; Ciordia, M.; Delgado, F.; Steinbrecher, T.B.; Oehlrich, D.; van Vlijmen, H.; Trabanco, A.A.; Tresadern, G., J. Chem. Theory Comput., 2017, 13, 1439-1453 | Desmond, Glide, Core Hopping, FEP+, OPLS3e | 2017 |
| "Relative binding affinity prediction of farnesoid X receptor in the D3R Grand Challenge 2 using FEP+" Schindler, C.; Rippmann, F.; Kuhn, D., J Comput Aided Mol Des, 2017, (32)1, 254-272 | Desmond, FEP+ | 2017 | |
| "Examining the Feasibility of Using Free Energy Perturbation (FEP+) in Predicting Protein Stability" Ford, M.C.; Babaoglu, K., J. Chem. Inf. Model., 2017, 57(6), 1276–1285 | Desmond, FEP+ | 2017 | |
| ö | "Accurate and Reliable Prediction of the Binding Affinities of Macrocycles to Their Protein Targets" Yu, H. S.; Deng, Y.; Wu, Y.; Sindhikara, D.; Rask, A. R.; Kimura, T.; Abel, R.; Wang, L., J. Chem. Theory Comput., 2017, 13(12), 6290–6300 | FEP+ | 2017 |
ö indicates papers (co)authored by Schrödinger scientist(s).