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Referencias:

• Schellhammer, P.F., An Evaluation of Bicalutamide in the Treatment of Prostate Cancer (2002) Expert Opinion on Pharmacotherapy, 3, pp. 1313-1328
• Muderris, I., Bayram, F., Ozçelik, B., Güven, M., New Alternative Treatment in Hirsutism: Bicalutamide 25 mg/day (2002) Gynecological Endocrinology, 16, pp. 63-66
• Vega, D.R., Polla, G., Martinez, A., Mendioroz, E., Reinoso, M., Conformational Polymorphism in Bicalutamide (2007) International Journal of Pharmaceutics, 328, pp. 112-118
• Hu, X.R., Gu, J.M., N-[4-Cyano-3-(trifluoromethyl)phenyl]-3-(4- fluorophenylsulfonyl)-2-hydroxy-2-methylpropionamide (2005) Acta Crystallographica Section E, 61, pp. 3897-3898
• Dunitz, J.D., Bernstein, J., Disappearing Polymorphs (1995) Acc. Chem. Res, 28, pp. 193-200
• Threlfall, T.L.: Analysis of Organic Polymorphs. A Review. Analyst (Cambridge, United Kingdom) 120, 2435-2460 (1995); Erk, P., Hengelsberg, H., Haddow, M.F., Gelder, R.V., The Innovative Momentum of Crystal Engineering (2004) CrstEngComm, 6, p. 474
• Day, G.M., A Third Blind Test of Crystal Structure Prediction (2005) Acta Crystallogr., Sect. B: Struct. Sci, 61, pp. 511-527
• Lommerse, J.P.M., Motherwell, W.D.S., Ammon, H.L., Dunitz, J.D., Gavezzotti, A., Hofmann, D.W.M., Leusen, F.J.J., Williams, D.E., A Test of Crystal Structure Prediction of Small Organic Molecules (2000) Acta Cryst. B, 56, p. 697
• Day, G.M., Motherwell, W.D.S., Ammon, H.L., Boerrigter, S.X.M., Della Valle, R.G., Venuti, E., Dzyabchenko, A., Verwer, P., CSP workshop at Cambridge UK. Acta Cryst. B-STRUCTURAL (2009) SCIENCE, 65, pp. 107-125
• Goldberg, D.E., (1989) Genetic Algorithms in Search, Optimization and Machine Learning, , Addison- Wesley, New York
• Man, K.F., Tang, K.S., Kwong, S., (1999) Genetic Algorithms, , Springer, Berlin
• Niesse, J.A., Mayne, H.R., Global Optimization of Atomic and Molecular Clusters Using the Space-fixed Modified Genetic Algorithm Method (1997) J. Comput. Chem, 18, p. 1233
• Bazterra, V.E., Ferraro, M.B., Facelli, J.C.: Modified Genetic Algorithm to Model Crystal Structures. I. Benzene, Naphthalene and Nnthracene. J. Chem. Phys. 116, 5984-5991 (2002); Bazterra, V.E., Ferraro, M.B., Facelli, J.C., Modified Genetic Algorithm to Model Crystal Structures. II. Determination of a Polymorphic Structure of Benzene Using Enthalpy Minimization (2002) J. Chem. Phys, 116, pp. 5992-5995
• Bazterra, V.E., Ferraro, M.B., Facelli, J.C., Modified Genetic Algorithm to Model Crystal Structures. III. Determination of Crystal Structures Allowing Simultaneous Molecular Geometry Relaxation (2004) Int. J. Quantum Chem, 96, pp. 312-320
• Bazterra, V.E., Thorley, M., Ferraro, M.B., Facelli, J.C., A Distributed Computing Method for Crystal Structure Prediction of Flexible Molecules: An Application to N-(2-Dimethyl-4-5-dinitrophenyl) Acetamide (2007) J. Chem. Theory and Comp, 3, pp. 201-209
• Kim, S., Orendt, A.M., Ferraro, M.B., Facelli, J.C., Crystal Structure Orediction of Flexible Molecules Using Parallel Geneic Algorithms with Standard Force Field (2009) J. Comp. Chem, , in press
• Axel, D.B., Density-functional Thermochemistry. III. The Role of Exact Exchange (1993) The Journal of Chemical Physics, 98, pp. 5648-5652
• Kohn, W., Sham, L.J., Self-Consistent Equations Including Exchange and Correlation Effects (1965) Physical Review, 140, pp. A1133
• Lee, C., Yang, W., Parr, R.G., Development of the Colle-Salvetti Correlation-energy Formula into a Functional of the Electron Density (1988) Physical Review B: Condensed Matter and Materials Physics, 37, pp. 785-789
• Stephens, P.J., Devlin, F.J., Chabalowski, C.F., Frisch, M.J., Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields (1994) J. Phys. Chem, 98, pp. 11623-11627
• Ziegler, T., Approximate Density Functional Theory as a Practical Tool in Molecular Energetics and Dynamics (1991) Chem. Rev, 91, pp. 651-667
• Besler, B.H., Merz, K.M., Kollman, P.A., Atomic Charges Derived from Semiempirical Methods (1990) Journal of Computational Chemistry, 11, pp. 431-439
• Coombes, D.S., Price, S.L., Willock, D.J., Leslie, M., Role of Electrostatic Interactions in Determining the Crystal Structures of Polar Organic Molecules. A Distributed Multipole Study (1996) J. Phys. Chem, 100, pp. 7352-7360
• Stone, A.J., Alderton, M., Distributed Multipole Analysis (1985) Molecular Physics, 56, pp. 1047-1064
• Williams, D.E., Representation of the Molecular Electrostatic Potential by Atomic multipole and Bond Dipole Models (1988) Journal of Computational Chemistry, 9, pp. 745-763
• Brodersen, S., Wilke, S., Leusen, F.J.J., Engel, G., A Study of Different Approaches to the Electrostatic Interaction in Force Field Methods for Organic Crystals (2003) Physical Chemistry Chemical Physics, 5, pp. 4923-4931
• Neumann, M.A., Perrin, M.A., Energy Ranking of Molecular Crystals Using Density Functional Theory Calculations and an Empirical van der Waals Correction (2005) J. Phys. Chem. B, 109, pp. 15531-15541
• Neumann, M.A., Crystal Structures of Moderately Complex Organic Molecules are Predictable (2007) 24th European Christallographic Meeting, Micro Symposium 14, Advanced computational methods in structural chemistry, Marrakech, Morocco, pp. 11H00-11H20
• Neumann, M.A., Leusen, F.J.J., Kendrick, J., A Major Advance in Crystal Structure Prediction (2008) Angew. Chem. Int. Ed, 47, pp. 2427-2430
• Misquitta, A.J., Welch, G.W.A., Stone, A.J., Price, S.L., A First Principles Prediction of the Crystal Structure of C6Br2ClFH2 (2008) Chem. Phys. Lett, 456, pp. 105-109
• Price, S.L., Quantifying Intermolecular Interactions and Their Use in Computational Crystal Structure Prediction (2004) Cryst. Eng. Comm, 6, pp. 344-353
• Wang, J., Wolf, R.M., Caldwell, J.W., Kollman, P.A., Case, D.A., Development and Testing of a General Amber Force Field (2004) J. Comput. Chem, 25, p. 1157
• Brooks, B.R., Bruccoleri, R.E., Olafson, B.D., States, D.J., Swaminathan, S., Karplus, M., CHARMM: A Program for Macromolecular Energy, Minimization, and Dynamics Calculations (1983) J. Comp. Chem, 4, pp. 187-217
• MacKerell, A.D., Brooks, J.B., Brooks III, C.L., Nilsson, L., Roux, B., Won, Y., Karplus, M., CHARMM: The Energy Function and Its Parameterization with an Overview of the Program (1998) The Encyclopedia of Computational Chemistry, pp. 271-277. , Schleyer ed, John Wiley & Sons, Chichester
• Bayly, C.I., Cieplak, P., Cornell, W., Kollman, P.A., A Well-behaved Electrostatic Potential Based Method Using Charge Restraints for Deriving Atomic Charges: The RESP Model (1993) J. Phys. Chem, 97, pp. 10269-10280
• Cornell, W.D., Cieplak, P., Bayly, C.I., Kollman, P.A., Application of RESP Charges to Calculate Conformational Energies, Hydrogen Bond Energies, and Free Energies of Solvation (1993) J. Am. Chem. Soc, 115, pp. 9620-9631
• Chisholm, J.A., Motherwell, S., COMPACK: A Program for Identifying Crystal Structure Similarity Using Distances (2005) Journal of Applied Crystallography, 38, pp. 228-231
• Ammon, H.L., Updated Atom/Functional Group and Atom-Code Volume Additivity Parameters for the Calculation of Crystal Densities of Single Molecules, Organic Salts, and Multi-Fragment Materials Containing H, C, B, N, O, F, S, P, Cl, Br, and I (2008) Propellants, Explosives, Pyrotechnics, 33, pp. 92-102

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