| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| 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 |
| "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 | |
| "Application of Free Energy Perturbation for the Design of BACE1 Inhibitors" Ciordia, M.; Pérez-Benito, L.; Delgado, F.; Trabanco, A. A.; Tresadern, G., J. Chem. Inf. Model., 2016, 56(9), 1856–1871 | Desmond, FEP+ | 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 indicates papers (co)authored by Schrödinger scientist(s).