Publications
| ö | "Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies" Fratev, F.; Steinbrecher, T.B.; Jónsdóttir, S.O., ACS Omega, 2018, 3(4), 4357–4371 | FEP+ | 2018 |
| "Computational Macrocyclization: From de novo Macrocycle Generation to Binding Affinity Estimation" Wagner, V.; Jantz, L.; Briem, H.; Sommer, K.; Rarey, M.; Christ, C., ChemMedChem, 2018, 12, 1866-1872 | Glide, FEP+ | 2018 | |
| "The effects of competitive primary and secondary amine reactivity on the structural evolution and properties of an epoxy thermoset resin during cure: A molecular dynamics study" Estridge, C.E., J. Polymer., 2018, 141, 12 - 20 | 2018 | ||
| "Toward the Rational Design of Sustainable Hair Dyes Using Cheminformatics Approaches: Step 2. Identification of Hair Dye Substance Database Analogs in the Max Weaver Dye Library" Williams, T.N., Van Den Driessche, G.A., Valery, A.R.B., Fourches, D., Freeman, H.S., ACS Sustainable Chem. Eng., 2018, DOI: 10.1021/acssuschemeng.8b02882, | Jaguar, LigPrep | 2018 | |
| ö | "Conformational Free Energy Changes via an Alchemical Path without Reaction Coordinates" He, P., Zhang, B.W., Arasteh, S., Wang, L., Abel, R., Levy, R.M., J. Phys. Chem. Lett., 2018, 9 (15), 4428–4435 | 2018 | |
| ö | "Modeling the value of predictive affinity scoring in preclinical drug discovery" Abel, R., Manas, E.S., Friesner, R.A., Farid, R.S., Wang, L., Curr Opin Struct Biol., 2018, DOI: 10.1016/j.sbi.2018.09.002, | 2018 | |
| ö | "The Role of Bridging Water and Hydrogen Bonding as Key Determinants of Noncovalent Protein-Carbohydrate Recognition" Ruvinsky, A.M.; Aloni, I.; Cappel, D.; Higgs, C.; Marshall, K.; Rotkiewicz, P.; Repasky, M.; Feher, V.A.; Feyfant, E.; Hessler, G.; Matter, H., ChemMedChem, 2018, , | FEP+, WaterMap, Protein-Ligand Database (PLDB) | 2018 |
| ö | "qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps" van Zundert, G.; Hudson, B.M.; de Oliveira, S.; Keedy, D.A.; Fonseca, R.; Heliou, A.; Suresh, P.; Borrelli, K.; Day, T.; Fraser, J.; van den Bedem, H., J. Med. Chem., 2018, , DOI: 10.1021/acs.jmedchem.8b01292 | 2018 | |
| ö | "Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery" Wang, L.; Deng, Y.; Wu, Y.; Kim, B.; LeBard, D.N.; Wandschneider, D.; Beachy, M.; Friesner, R.A.; Abel, R., J. Chem. Theory Comput., 2017, 13 (1), 42–54 | FEP+ | 2017 |
| ö | "Accelerating Drug Discovery Through Tight Integration of Expert Molecular Design and Predictive Scoring" Abel, R.; Mondal, S.; Masse, C.; Greenwood, J.; Harriman, G.; Ashwell, M.A.; Bhat, S.; Wester, R.; Frye, L.; Kapeller, R.; Friesner, R.A., Curr. Opin. Struct. Biol., 2017, 43, 38-44 | FEP+, WaterMap | 2017 |
ö indicates papers (co)authored by Schrödinger scientist(s).