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                          Publications

                          Results
                          Publications Product(s) Referenced Publication Year
                          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).
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