| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| "Understanding and Predicting the Orientation of Heteroleptic Phosphors in Organic Light-Emitting Materials" Jurow, M.J.; Mayr, C.; Schmidt, T.D.; Lampe, T.; Djurovich, P.I.; Brütting, W.; Thompson, M.E., Nature Materials, 2016, 15, 85 | MS Jaguar | 2016 | |
| "Synthesis and Characterization of Phosphorescent Cyclometalated Ir and Pt Heteroleptic Complexes Using Cyclophane-based Chelates" Batagoda, B.K.T.; Djurovich, P.I.; Bräse, S.; Thompson, M.E., Polyhedron, 2016, 116, 182-188 | MS Jaguar | 2016 | |
| ö | "Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation" Lenselink, E.B.; Louvel, J.; Forti, A.F.; van Veldhoven, J.P.D.; de Vries, H.; Mulder-Krieger, T.; McRobb, F.M.; Negri, A.; Goose, J.; Abel, R.; van Vlijmen, H.W.T.; Wang, L.; Harder, E.; Sherman, W.; IJzerman, A.P.; Beuming, T., ACS Omega, 2016, 1, 293-304 | Desmond, Prime, Protein Preparation Wizard, FEP+, WaterMap, PyMOL | 2016 |
| ö | "AutoQSAR: An Automated Machine Learning Tool for Best-Practice QSAR Modeling" Dixon, S.L.; Duan, J.; Smith, E.; Von Bargen, C.D.; Sherman, W.; Repasky, M.P., Future Med. Chem., 2016, 8 (15), 1825-1839 | LigPrep, Canvas, AutoQSAR | 2016 |
| "Design of Heteroleptic Ir Complexes with Horizontal Emitting Dipoles for Highly Efficient Organic Light-Emitting Diodes with an External Quantum Efficiency of 38%" Kim, K-H.; Ahn, E.S.; Huh, J-S.; Kim, Y-H.; Kim, J-J., Chem. Mater., 2016, 28(20), 7505–7510 | MS Jaguar | 2016 | |
| ö | "Relative Binding Free Energy Calculations Applied to Protein Homology Models" Cappel, D.; Hall, M.L.; Lenselink, E.B.; Beuming, T.; Qi, J.; Bradner, J.; Sherman, W., J. Chem. Inf. Model., 2016, 56 (12), 2388–2400 | Desmond, Glide, LigPrep, Prime, FEP+, OPLS3e | 2016 |
| ö | "Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1" Clark, A.J.; Gindin, T.; Zhang, B.; Wang, L.; Abel, R.; Murret, C.S.; Xu, F.; Bao, A.; Lu, N.J.; Zhou, T.; Kwong, P.D.; Shapiro, L.; Honig, B.; Friesner, R.A. , J. Mol. Biol., 2016, 16, 30516-2 | Desmond, Prime, FEP+ | 2016 |
| ö | "Multiconformation, Density Functional Theory-Based pKa Prediction in Application to Large, Flexible Organic Molecules with Diverse Functional Groups" Bochevarov, A. D.; Watson, M. A.; Greenwood, J. R.; Philipp, D. M., J. Chem. Theory Comput., 2016, 12 (12), 6001–6019 | Jaguar | 2016 |
| ö | "Highly efficient implementation of pseudospectral time-dependent density-functional theory for the calculation of excitation energies of large molecules" Cao, Y.; Hughes, T.; Giesen, D.; Halls, M.D.; Goldberg, A.; Vadicherla. T.A.; Sastry, M.; Patel, B.; Sherman, W.; Weisman, A.L.; Friesner, R.A., J Comput Chem., 2016, 37, 1425-1441 | Jaguar, MS Jaguar | 2016 |
| ö | "Automated Protocol for Large-Scale Modeling of Gene Expression Data" Hall, M.L.; Calkins, D.; Sherman, W.B., J. Chem. Inf. Model., 2016, 56 (11), 2216–2224 | AutoQSAR | 2016 |
ö indicates papers (co)authored by Schrödinger scientist(s).