| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| "Fluorophores based on a minimal thienylthiazole core: towards multifunctional materials with solid state red emissions, solvatochromism and AIE behaviour" Radhakrishnan, R.; Sreejalekshmi, KG, RSC Adv., 2016, 39, 32705-32709 | Desmond | 2016 | |
| ö | "Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field" Wang, L.; Wu, Y.; Deng, Y.; Kim, B.; Pierce, L.; Krilov, G.; Lupyan, D.; Robinson, S.; Dahlgren, M.K.; Greenwood, J.; et al., J. Am. Chem. Soc., 2015, 137 (7), 2695–2703 | Desmond, FEP+ | 2015 |
| ö | "Exploring Conformational Search Protocols for Ligand-based Virtual Screening and 3-D QSAR Modeling" Cappel, D.; Dixon, S.L.; Sherman, W.; Duan, J., J. Comput. Aided Mol. Des., 2015, 29(2), 165-182 | ConfGen, Shape Screening, Field-Based QSAR, e-Pharmacophores | 2015 |
| ö | "On the Rational Design of Zeolite Clusters" Migues, A.N.; Muskat, A.; Auerbach, S.M.; Sherman, W.; Vaitheeswaran, S., ACS Catal., 2015, 5, 2859-2865 | Jaguar, FEP+ | 2015 |
| ö | "Selection of Nanobodies that Block the Enzymatic and Cytotoxic Activities of the Binary Clostridium Difficile Toxin CDT" Unger, M; Eichhoff, AM; Schumacher, L; Strysio, M; Menzel, M; Schwan, C; Alzogaray, V; Zylberman, V; Seman, M; Brandner, J; Rohde, H; Zhu, K; Haag, F; Mittrücker, H; Goldbaum, F; Aktories, K; Koch-Nolte, F., Scientific Reports, 2015, 5(7850), 1-10 | BioLuminate, Protein Preparation Wizard, PIPER | 2015 |
| ö | "Accurate Binding Free Energy Predictions in Fragment Optimization" Steinbrecher, T.B.; Dahlgren, M.; Cappel, D.; Lin, T.; Wang, L.; Krilov, G.; Abel, R.; Friesner, R.; Sherman, W., J. Chem. Inf. Model., 2015, 55 (11), 2411–2420 | Desmond, Protein Preparation Wizard, FEP+ | 2015 |
| ö | "Chemical Basis for the Recognition of Trimethyllysine by Epigenetic Reader Proteins" Kamps, J.J.A.G.; Huang, J.; Poater, J.; Xu, C.; Pieters, B.J.G.E.; Dong, A.; Min, M.; Sherman, W.; Beuming, T.; Bickelhaupt, F.M.; Li, H.; Mecinović, J., Nat. Commun., 2015, 6, doi:10.1038/ncomms9911 | Desmond, WaterMap | 2015 |
| "Crystal Structure of Antagonist Bound Human Lysophosphatidic Acid Receptor 1" Chrencik, J.E.; Roth, C.B.; Terakado, M.; Kurata, H.; Omi, R.; Kihara, Y.; Warshaviak, D.; Nakade, S.; Asmar-Rovira, G.; Mileni, M.; Mizuno, H.; Griffith, M.T.; Rodgers, C.; Han, G.W.; Velasquez, J.; Chun, J.; Stevens, R.C.; Hanson, M.A., Cell, 2015, 161(7), 1633-1643 | BioLuminate, Desmond | 2015 | |
| ö | "Optimization of Potent DFG-in Inhibitors of Platelet Derived Growth Factor Receptorv (PDGF-Rv) Guided by Water Thermodynamics" Horbert, R.; Pinchuk, B.; Johannes, E.; Schlosser, J.; Schmidt, D.; Cappel, D.; Totzke, F.; Schächtele, C.; Peifer, C., J. Med. Chem., 2015, 58(1), 170–182 | WaterMap | 2015 |
| ö | "Melittin Aggregation in Aqueous Solutions: Insight from Molecular Dynamics Simulation" Liao, C.; Selvan, M.E.; Zhao, J.; Slimovitch, J.L.; Schneebeli, S.T.; Shelley, M.; Shelley, J.C.; and Li, J., J. Phys. Chem. B., 2015, 119 (33), 10390–10398 | Desmond | 2015 |
ö indicates papers (co)authored by Schrödinger scientist(s).