| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| "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 |
| ö | "Estimation of Charge Carrier Mobility in Amorphous Organic Materials Using Percolation Corrected Random-Walk Model" Evansa, D.R.; Kwak, H.S.; Giesen, D.J.; Goldberg, G.; Halls, M.D.; Oh-ee, M., Organic Electronics, 2016, 29, 50-56 | Desmond, MS Jaguar | 2016 |
| ö | "OPLS3: A Force Field Providing Broad Coverage of Drug-like Small Molecules and Proteins" Harder, E.; Damm, W.; Maple, J.; Wu, C.; Reboul, M.; Xiang, J.Y.; Wang, L.; Lupyan, D.; Dahlgren, M.K.; Knight, J.L.; Kaus, J.W.; Cerutti, D.S.; Krilov, G.; Jorgensen, W.L.; Abel, R.; Friesner, R.A., J. Chem. Theory Comput., 2016, 2 (1), 281–296 | FEP+, OPLS3 | 2016 |
| "Towards Understanding the Unbound State of Drug Compounds: Implications for the Intramolecular Reorganization Energy Upon Binding" Foloppe, N.; Chen, I;, Bioorg. Med. Chem., 2016, (16), 30172-9 | Desmond, MacroModel | 2016 | |
| ö | "Prediction of Protein-Ligand Binding Poses via a Combination of Induced Fit Docking and Metadynamics Simulations" Clark, A.J.; Tiwary, P.; Borrelli, K.; Feng, S.; Miller, E.B.; Abel, R.; Friesner, R.A.; and Berne, B.J., J. Chem. Theory Comput., 2016, 12 (6), 2990–2998 | Induced Fit | 2016 |
| ö | "Simple Predictive Models of Passive Membrane Permeability Incorporating Size-Dependent Membrane-Water Partition" Leung, S. S. F., Sindhikara, D. J., and Jacobson, M. P., J. Chem. Inf. Model., 2016, 56(5), 924–929 | Membrane Permeability | 2016 |
| "Discovery and Structure Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening" Dighe, S.N.; Deora,G.S.; Mora, E.; Nachon, F.; Chan, S.; Parat, M.; Brazzolotto, X.; Ross, B.P., J. Med. Chem., 2016, 59, 7683−7689 | Glide, Phase | 2016 | |
| ö | "Quantum Mechanical Simulation for the Analysis, Optimization and Accelerated Development of Precursors and Processes for Atomic Layer Deposition (ALD)" Mustard, T.J.L.; Kwak, H.S.; Goldberg, A.; Gavartin, J.; Morisato, T.; Yoshidome, D.; Halls, M.D., Journal of the Korean Ceramic Society, 2016, 53(3), 317 | MS Jaguar | 2016 |
| ö | "Surface Etching, Chemical Modification and Characterization of Silicon Nitride and Silicon Oxide - Selective Functionalization of Si3N4 and SiO2" Liu, L.H; Michalak, D.J.; Chopra, T.P.; Pujari, S.P.; Cabrera, W.; Dick, D.; Veyan, J.F.; Hourani, R.; Halls, M.D.; Zuilhof, H.; Chabal, Y.J., Journal of Physics: Condensed Matter, 2016, 28 (9), 094014 | MS Jaguar | 2016 |
ö indicates papers (co)authored by Schrödinger scientist(s).