| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| 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 | "Simulation of Nucleation and Growth Of ALD Phosphorus for Doping of Advanced FinFETs" Seidel, T.E.; Goldberg, A.; Halls, M.D.; Current, M.I., Journal of Vacuum Science & Technology, 2016, 34, 01A150 | MS Combi, MS Jaguar | 2016 |
| ö | "Atomic Layer Deposition of Boron-Containing Films using B2F4" Mane, A.U.; Elam, J.W.; Goldberg, A.; Seidel, T.E.; Halls, M.D.; Current, M.I.; Despres, J.; Byl, O.; Tang, Y.; Sweeney, J., Journal of Vacuum Science & Technology, 2016, 34, 01A132 | MS Jaguar | 2016 |
| ö | "Surface Oxide Characterization and Interface Evolution in Atomic Layer Deposition of Al2O3 on InP(100) Studied by in Situ Infrared Spectroscopy" Cabrera, W.J.; Halls, M.D.; Povey, I.M.; Chabal, Y.J., Journal of Physical Chemistry C, 2016, 118(11), 5862 | MS Jaguar | 2016 |
| "FT-IR, FT-Raman and NMR Characterization of 2-isopropyl-5-methylcyclohexyl quinoline-2-carboxylate and Investigation of its Reactive and Optoelectronic Properties by Molecular Dynamics Simulations and DFT Calculations" Menon, V.V.; Fazal, E.; Mary, Y.S.; Panicker, C.Y.; Armaković, S.; Armaković, S.J.; Nagarajan, S.; Alsenoy, C.V.;, Journal of Molecular Structure, 2016, 1127, 124 | Desmond, MS Jaguar | 2016 | |
| "Determination of Reactive Properties of 1-butyl-3-methylimidazolium Taurate Ionic Liquid Employing DFT Calculations" Armaković, S.; Armaković, S.J.; Vraneš, M.; Tot, A.; Gadžurić, S., Journal of Molecular Liquids, 2016, 222, 796 | MS Jaguar | 2016 |
ö indicates papers (co)authored by Schrödinger scientist(s).