| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| "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 |
| "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 | |
| "Theoretical predictions on microphase separation in polyurethane: Combinatorial design, synthesis and demonstration of shape memory property." Erekkath, S.; Sreejalekshmi, K.G., Mater. Today, 2018, 16, 71-81 | 2018 | ||
| "Computational design, synthesis, and structure property evaluation of 1,3-Thiazole-based color-tunable multi-heterocyclic small organic fluorophores as multifunctional molecular materials" Radhakrishnan, R.; Sreejalekshmi, K.G., J. Org. Chem., 2018, 83 (7), 3453–3466 | 2018 | ||
| "Enriching biologically relevant chemical space around 2-aminothiazole template for anticancer drug development" Titus, S.; Sreejalekshmi, K.G., Med. Chem. Res., 2018, 27 (1), 23-36 | 2018 | ||
| 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 indicates papers (co)authored by Schrödinger scientist(s).