Publications
| "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 | ||
| "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 | ||
| "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 | ||
| 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 indicates papers (co)authored by Schrödinger scientist(s).