Publications
| "Synthesis, characterization and computational study of the newly synthesized sulfonamide molecule" Potla, K.; Suneetha, V.; Armaković, S.; Armaković, S.; Suchetan, P.A.; Giri, L.; Sreenivasa, R., J. Molec. Struct., 2017, 1153, 212-229 | Desmond, MS Jaguar | 2017 | |
| "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 | "Advancing Drug Discovery through Enhanced Free Energy Calculations" Abel, R.; Wang, L.; Harder, E.D.; Berne, B.J.; Friesner, R.A., Acc. Chem. Res., 2017, 50, 1625-1632 | FEP+, OPLS3e | 2017 |
| ö | "Free Energy Calculation Guided Virtual Screening of Synthetically Feasible Ligand R-Group and Scaffold Modifications: An Emerging Paradigm for Lead Optimization" Abel, R.; Bhat, S., Annual Reports in Medicinal Chemistry, 2017, 50, 237 - 262 | FEP+ | 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 |
ö indicates papers (co)authored by Schrödinger scientist(s).