| Publications | Product(s) Referenced | Publication Year | |
|---|---|---|---|
| "Evaluation of library ranking efficacy in virtual screening" Kontoyianni, M.; Sokol, G. S.; McClellan, L.M., J. Comput. Chem., 2005, 26, 11–22 | Glide | 2005 | |
| "Substrate Hydroxylation in Methane Monooxygenase: Quantitative Modeling via Mixed Quantum Mechanics/Molecular Mechanics Techniques" Gherman, B. F.; Lippard, S. J.; Friesner R. A., J. Am. Chem. Soc., 2005, 127, 1025-1037 | QSite | 2005 | |
| "Mixed Quantum Mechanical/ Molecular Mechanical (QM/MM) Study of the Deacylation Reaction in a Penicillin Binding Protein (PBP) Versus in a Class C v-Lactamase" Gherman, B.F.; Goldberg, S. D.; Cornish, V. W.; Friesner, R. A., J. Am. Chem. Soc. , 2004, 126, 7652-7664 | QSite | 2004 | |
| ö | "Scanning tunneling microscopy and theoretical study of competitive reactions in the dissociative chemisorption of CCl4 on iron oxide surfaces" Rim, K.T.; Muller,T.; Fitts, J.P.; Adib, K.; Camillone, N.; Osgood, R.M.; Batista, E. R.; Friesner, R. A. ; Joyce, S. A.; Flynn, G. W., J. Phys. Chem. B., 2004, 108, 16753–16760 | Jaguar | 2004 |
| ö | "Reversible surface oxidation and efficient luminescence quenching in semiconductor single-wall carbon nanotubes" Dukovic, G.; White, B. E.; Zhou, Z. Y.; Wang, F.; Jockusch, S.; Steigerwald, M. L.; Heinz, T. F.; Friesner, R. A.; Turro, N. J.; Brus, L. E., J. Am. Chem. Soc., 2004, 126, 15269–15276 | Jaguar | 2004 |
| ö | "Electronic Structure of Tubular Aromatic Molecules derived from the Metallic (5,5) Armchair Single Wall Carbon Nanotube" Zhou, Z.; Steigerwald, M.; Hybertsen, M.; Brus, L.; Friesner, R. A., J. Am. Chem. Soc., 2004, 126, 3597–3607 | Jaguar | 2004 |
| ö | "Development of an Accurate and Robust Polarizable Molecular Mechanics Force Field from Ab Initio Quantum Chemistry" Kaminski, G. A.; Stern, H. A.; Berne, B. J.; Friesner, R. A., J. Phys. Chem. A, 2004, 108, 621–627 | Jaguar | 2004 |
| "Towards the design of host-guest complexes: biotin and urea derivatives versus artificial receptors" Claramunt, R. M.; Herranz, F.; Santa Maria, M. D.; Jaime, C.; de Federico, M.; Elguero, J., Biosens. Bioelectron., 2004, 20, 1242-1249 | MacroModel | 2004 | |
| "Thermodynamic and kinetic stability of synthetic multifunctional rigid-rod beta-barrel pores: Evidence for supramolecular catalysis" Litvinchuk, S.; Bollot, G.; Mareda, J.; Som, A.; Ronan, D.; Shah, M. R.; Perrottet, P.; Sakai, N.; Matile, S., J. Am. Chem. Soc., 2004, 126, 10067-10075 | MacroModel | 2004 | |
| "Global and local computational models for aqueous solubility prediction of drug-like molecules" Bergstrom, C. A. S.; Wassvik, C. M.; Norinder, U.; Luthman, K.; Artursson, P., J. Chem. Inf. Comput. Sci., 2004, 44, 1477-1488 | MacroModel | 2004 |
ö indicates papers (co)authored by Schrödinger scientist(s).