Publications
| ö | "Quantum chemical pKa prediction for complex organic molecules" Philipp, D., Watson, M., Yu, H., Steinbrecher, T., Bochevarov, A. , Int. J. Quantum Chem, 2018, DOI: 10.1002/qua.25561, preprint | Jaguar | 2018 |
| ö | "Empirical Conversion of pKa Values between Different Solvents and Interpretation of the Parameters: Application to Water, Acetonitrile, Dimethyl Sulfoxide, and Methanol" Rossini, E., Bochevarov, A., Knapp, E., ACS Omega, 2018, 3 (2), 1653–1662 | Jaguar | 2018 |
| ö | "Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory" Yu, H., Watson, M., Bochevarov, A., J. Chem. Inf. Model., 2018, 58 (2), 271–286 | Jaguar | 2018 |
| "Shedding Light on Important Waters for Drug Design: Simulations versus Grid-Based Methods" Bucher, D.; Stouten, P.; Triballeau, N., J. Chem. Inf. Model., 2018, Article ASAP, DOI: 10.1021/acs.jcim.7b00642 | WaterMap | 2018 | |
| "Cheminformatics Analysis of Dynamic WNK-InhibitorInteractions" Kuenemann, M.A.; Fourches, D., Mol. Inf., 2018, Article ASAP, DOI: 10.1002/minf.201700138 | Desmond, Glide | 2018 | |
| "In silico Predicted Glucose-1-phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence" Kuenemann, M.A.; Spears, P.A.; Orndorff, P.E., Fourches, D., Mol. Inf., 2018, 37, 1800004 | Glide, LigPrep | 2018 | |
| "Light Harvesting by Equally Contributing Mechanisms in a Photosynthetic Antenna Protein" Guberman-Pfeffer, M.J.; Greco, J.A.; Birge, R.R.; Frank, H.A.; Gascón, J.A., J. Phys. Chem. Lett., 2018, 9 (3), 563–568 | QSite | 2018 | |
| "Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation" Pérez-Benito, L.; Keränen, H.; van Vlijmen, H.; Tresadern, G., Nature, Scientific Reports, 2018, 8 (4883), doi:10.1038/s41598-018-23039-5 | Desmond, FEP+, OPLS3e | 2018 | |
| "Rapid assessment of conformational preferences in biaryl and aryl carbonyl fragments" Sanfeliciano, S.M.G.; Schaus, JM, PLOS ONE, 2018, 13 (3), e0192974 | Jaguar | 2018 | |
| ö | "High throughput evaluation of macrocyclization strategies for conformer stabilization" Sindhikara, D. and Borrelli, K., Nature, Scientific Reports , 2018, 8 (6585), doi:10.1038/s41598-018-24766-5 | LigPrep, Prime, Canvas, OPLS3e, Macrocycles | 2018 |
ö indicates papers (co)authored by Schrödinger scientist(s).