Below are selected publications from 2004; please check here to cite the use of MacroModel

• •  Claramunt, R. M.; Herranz, F.; Santa Maria, M. D.; Jaime, C.; de Federico, M.; Elguero, J., "Towards the design of host-guest complexes: biotin and urea derivatives versus artificial receptors," Biosens. Bioelectron., 2004, 20, 1242-1249
• •  Litvinchuk, S.; Bollot, G.; Mareda, J.; Som, A.; Ronan, D.; Shah, M. R.; Perrottet, P.; Sakai, N.; Matile, S., "Thermodynamic and kinetic stability of synthetic multifunctional rigid-rod beta-barrel pores: Evidence for supramolecular catalysis," J. Am. Chem. Soc., 2004, 126, 10067-10075
• •  Bergstrom, C. A. S.; Wassvik, C. M.; Norinder, U.; Luthman, K.; Artursson, P., "Global and local computational models for aqueous solubility prediction of drug-like molecules," J. Chem. Inf. Comput. Sci., 2004, 44, 1477-1488
• •  Kifli, N.; Htar, T. T.; De Clercq, E.; Balzarini, J.; Simons, C., "Novel bicyclic sugar modified nucleosides: synthesis, conformational analysis and antiviral evaluation," Bioorg. Med. Chem., 2004, 12, 3247-3257
• •  Cai, M.; Cai, C.; Mayorov, A. V.; Xiong, C.; Cabello, C. M.; Soloshonok, V. A.; Swift, J. R.; Trivedi, D.; Hruby, V. J., "Biological and conformational study of beta-substituted prolines in MT-II template: steric effects leading to human MC5 receptor selectivity," J. Peptide Res. , 2004, 63, 116-131
• •  Assefa, H.; Kamath, S.; Buolamwini, J. K., "3D-QSAR and docking studies on 4-anilinoquinazoline and 4-anilinoquinoline epidermal growth factor receptor (EGFR) tyrosine kinase inhibitors," J. Comput.-Aided Mol. Des., 2004, 17, 475-493
• •  Uccello-Barretta, G.; Balzano, F.; Sicoli, G.; Fríglola, C.; Aldana, I.; Monge, A.; Paolino, D.; Guccione, S., "Combining NMR and molecular modelling in a drug delivery context: investigation of the multi-mode inclusion of a new NPY-5 antagonist bromobenzenesulfonamide into β-cyclodextrin ," Bioorg. Med. Chem. , 2004, 12, 447-458
• •  Hayes, J. M.; Stein, M.; Weiser, J., "Accurate Calculations of Ligand Binding Free Energies: Chiral Separation with Enantioselective Receptors ," J. Phys. Chem. A, 2004, 108, 3572-3580

• ö indicates papers (co)authored by Schrödinger scientist(s).