Publications
| "Bitter or not? BitterPredict, a tool for predicting taste from chemical structure" Dagan-Wiener, A.; Nissim, I.; Ben Abu, N.; Borgonovo, G.; Bassoli, A.; Niv, M.Y., Scientific Reports, 2017, 7(12074), 12074 | Maestro, QikProp, Canvas, 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+, OPLS3e | 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 | "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 indicates papers (co)authored by Schrödinger scientist(s).