Publications

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2009
A. Vánzquez-Mayagoita, Huertas, O., Brancolini, G., Sumpter, B. G., Orozco, M., Luque, F. J., Felici, Rdi, and Fuentes-Cabrera, M., Ab initio study of structural, tautomeric, pairing and electronic properties of seleno-derivatives of thymine. J. Phys. Chem. B, 2009, 113 (43), pp 14465?14472, 2009.
A. Vázquez-Mayagoitia, Huertas, O., Fuentes-Cabrera, M., Sumpter, B. G., Orozco, M., and Luque, F. J., Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine. J.Phys.Chem.B, 112, 2179-2186, 2009.
A. Noy, Soteras, I., Luque, F. J., and Orozco, M., The impact of monovalent ion force-field model in nucleic acids simulations. Phys. Chem. Chem. Phys., 2009, 11, 10596-10607, 2009.
A. Klamt, Mennucci, B., Tomasi, J., Barone, V., Curutchet, C., Orozco, M., and Luque, F. J., On the performance of continuum solvation methods. A comment on Universal Approaches to Solvation Modeling. Acc. Chem. Res., 2009, 42 (4), pp 489?492, 2009.
I. Soteras, Forti, F., Orozco, M., and Luque, F. J., Performance of the IEF-MST Solvation Continuum Model in a Blind Test Prediction of Hydration Free Energies. J. Phys. Chem. B, 2009, 113 (27), pp 9330?9334, 2009.
A. Lama, Pawaria, S., Bidon-Chanal, A., Anand, A., Gelpí, J. L., Arya, S., Martí, M., Estrin, D. A., Luque, F. J., and Dikshit, K. L., Role of Pre-A motif in nitric oxide scavenging by truncated hemoglobin, HbN, of Mycobacterium tuberculosis., The Journal of biological chemistry, vol. 284, no. 21. pp. 14457-68, 2009.
A. Bidon-Chanal, Huertas, O., Orozco, M., and Luque, F. J., Solvation enthalpies of neutral solutes in water and octanol. Theor.Chem.Acc., 123, 11-20, 2009.
T. Castaño, Wang, H., Campillo, N. E., Ballester, S., González-García, C., Hernández, J., Pérez, C., Cuenca, J., Pérez-Castillo, A., Martínez, A., Huertas, O., Gelpí, J. L., Luque, F. J., Ke, H., and Gil, C., Synthesis, structural analysis, and biological evaluation of thioxoquinazoline derivatives as phosphodiesterase 7 inhibitors., ChemMedChem, vol. 4, no. 5. pp. 866-76, 2009.
D. I. Perez, Conde, S., Pérez, C., Gil, C., Simon, D., Wandosell, F., Moreno, F. J., Gelpí, J. L., Luque, F. J., and Martínez, A., Thienylhalomethylketones: Irreversible glycogen synthase kinase 3 inhibitors as useful pharmacological tools., Bioorganic & medicinal chemistry, vol. 17, no. 19. pp. 6914-25, 2009.
D. I. Perez, Conde, S., Pérez, C., Gil, C., Simon, D., Wandosell, F., Moreno, F. J., Gelpí, J. L., Luque, F. J., and Martínez, A., Thienylhalomethylketones: irreversible glycogen synthase kinase 3 inhibitors as useful pharmacological tools. Bioorganic and Medicinal Chemistry, 2009.
I. Faustino, Aviñó, A., Marchán, I., Luque, F. J., Eritja, R., and Orozco, M., Unique Tautomeric and Recognition Properties of Thioketothymines?. J. Am. Chem. Soc., 2009, 131 (35), pp 12845?12853, 2009.
2008
F. Forti, Barril, X., Luque, F. J., and Orozco, M., Extension of the MST continuum solvation model to the RM1 semiempirical Hamiltonian. J.Comp.Chem, 29, 578-587, 2008.
D. Svozil, Marchán, I., Pérez, A., Cheatham, T. E., Forti, F., Luque, F. J., Orozco, M., and Sponer, J., Geometrical and Electronic Structure Variability of the Sugar-phosphate Backbone in Nucleic Acids. J. Phys. Chem. B, 112 (27), pp 8188?8197, 2008.
I. Soteras, Chipot, C., Orozco, M., and Luque, F. J., Induction effects in metal cation-benzene complexes. Phys.Chem.Chem.Phys, 10, 2616-2624, 2008.
M. A. Martí, Bidon-Chanal, A., Crespo, A., Yeh, S. - R., Guallar, V., Luque, F. J., and Estrin, D. A., Mechanism of product release in NO detoxification from Mycobacterium tuberculosis truncated hemoglobin N., Journal of the American Chemical Society, vol. 130, no. 5. pp. 1688-93, 2008.
M. A. Marti, Capece, L., Bidon-Chanal, A., Crespo, A., Guallar, V., Luque, F. J., and Estrin, D. A., Nitric oxide reactivity with globins as investigated through computer simulation., Methods in enzymology, vol. 437. pp. 477-98, 2008.
I. Soteras, Lozano, O., Escolano, C., Orozco, M., Amat, M., Bosch, J., and Luque, F. J., Structure-directed reversion in the pi-facial stereoselective alkylation of chiral bicyclic lactams. J. Org. Chem., 2008, 73 (19), pp 7756?7763, 2008.
A. Noy, Luque, F. J., and Orozco, M., Theoretical Analysis of Antisense Duplexes: Determinants of the RNase H Susceptibility. J.Am.Chem.Soc. 130, 3486-3496., 2008.
A. Bidon-Chanal, López, J. M., Orozco, M., and Luque, F. J., Thermodynamic analysis of the hydration of neutral solutes, Solvation Effects on Molecules and Biomolecules, 2008.
A. Pérez, Lankas, F., Luque, F. J., and Orozco, M., Towards a consensus view of B-DNA flexibility. Nucleic Acids Res. 36(7): 2379-2394, 2008.
2006
M. Fuentes-Cabrera, Lipkowski, P., Huertas, O., Sumpter, B. G., Orozco, M., Luque, F. J., Wells, J. C., and Leszczynski, J., Aromaticity induced changes in the electronic properties of size-expanded DNA bases. The case of xC. International Journal of Quantum Chemistry, 2006.
O. Huertas, Blas, J. R., Soteras, I., Orozco, M., and Luque, F. J., Benzoderivatives of nucleic acid bases as modified DNA building blocks. J.Phys.Chem.A, 2006.
A. Noy, Meyer, T., Rueda, M., Ferrer, C., Valencia, A., Pérez, A., de la Cruz, X., López-Bes, J. M., Luque, F. J., and Orozco, M., Datamining of molecular dynamics trajectories of nucleic acids. J.Biomol.Struct.Dynam, 2006.
C. Curutchet, Orozco, M., Luque, F. J., Mennucci, B., and Tomasi, J., Dispersion and repulsion contributions to the solvation free energy: Comparison of quantum mechanical and classical approaches in the polarizable continuum model.. J. Comput. Chem., 2006.
T. Meyer, Ferrer-Costa, C., Pérez, A., Rueda, M., Bidon-Chanal, A., Luque, F. J., Laughton, C., and Orozco, M., Essential Dyanmics: A Tool for Efficient Trajectory Compression and Management. J.Chem.Theor.Comput, 2006.
J. R. Blas, López-Bes, J. M., Márquez, M., Sessler, J. L., Luque, F. J., and Orozco, M., Exploring the dynamics of Calix[4]pyrrole: The effect of solvent and fluorine substitution. Chem.Eur.J., 2006.
D. Talavera, Morreale, A., Hospital, A., Ferrer-Costa, C., Gelpí, J. L., de la Cruz, X., Meyer, T., Soliva, R., Luque, F. J., and Orozco, M., A fast method for the determination of fractional contributions to solvation in proteins. Protein Science, 2006.
M. Rueda, Luque, F. J., and Orozco, M., G-DNA can maintain its structure in the gas phase. J. Am. Chem. Soc., 2006.
J. Muñoz-Muriedas, Barril, X., López, J. M., Orozco, M., and Luque, F. J., A hydrophobic similarity analysis of solvation effects on nucleic acids. J.Mol.Mod, 2006.
A. Bidon-Chanal, Martí, M., Crespo, A., Milani, M., Orozco, M., Bolognesi, M., Luque, F. J., and Estrín, D. A., Ligand-induced dynamical regulation of NO conversion in Mycobacterium Tubercolisis truncated-hemoglobin-N. Proteins, 2006.
O. Huertas, Poater, J., Fuentes-Cabrera, M., Orozco, M., Sola, M., and Luque, F. J., Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives. J.Phys.Chem.B, 2006.
J. Sponer, Jurecka, P., Marchán, I., Luque, F. J., Orozco, M., and Hobza, P., Nature of base stacking. Reference quantum chemical stacking energies in ten unique B-DNA base pair steps. Chem.Eur.Journal, 2006.
I. Soteras, Lozano, O., Gomez-Esque, A., Escolano, C., Orozco, M., Amat, M., Bosch, J., and Luque, F. J., On the origin of the stereoselectivity in the alkylation of oxazolopiperidone enolates.. J Am Chem Soc., 2006.
E. Cubero, Luque, F. J., and Orozco, M., Theoretical study of the Hoogsteen<–>Watson-Crick junctions in DNA. Biophys. J., 2006.
2005
A. Pérez, Sponer, J., Jurecka, P., Hobza, P., Luque, F. J., and Orozco, M., Are the RNA(A·U) hydrogen bonds stronger than the DNA(A·T) ones?. Chemistry an European Journal, 2005.
P. Muñoz-Ruiz, Rubio, L., García-Palomero, E., del Monte-Millán, M., Usán, P., Dorronsoro, I., Bartolini, M., Bidon-Chanal, A., Orozco, M., Luque, F. J., Medina, M., and Martínez, A., Design, Synthesis and Pharmacological Evaluation of Dual Binding Site Acetylcholinesterase Inhibitors: New Disease Modifying Agents for Alzheimer?s Disease. J.Med.Chem, 2005.
D. Alonso, Dorronsoro, I., Rubio, L., Muñoz, P., García-Palomero, E., Del Monte, M., Bidon-Chanal, A., Orozco, M., Luque, F. J., Castro, A., Medina, M., and Martínez, A., Donepezil-Tacrine hybrid related derivatives as new dual binding site inhibitors of AchE. Bioorg. Med. Chem., 2005.
J. Muñoz-Muriedas, Perspicace, S., Bech, N., Guccione, S., Orozco, M., and Luque, F. J., Molecular Alignment Based on Hydrophobic Similarity as a Tool in Drug Design. J.Comput. Aided Mol. Design, 2005.
C. Curutchet, Bidon-Chanal, A., Soteras, I., Orozco, M., and Luque, F. J., MST continuum study of the hydration free energies of monovalent ionic species. J.Phys.Chem., 2005.
M. Rueda, Luque, F. J., and Orozco, M., The nature of minor-groove binders-DNA complexes in the gas phase. J.Am.Chem.Soc., 2005.
A. Morreale, de la Cruz, X., Meyer, T., Gelpí, J. L., Luque, F. J., and Orozco, M., Partition of protein solvation into group contributions from molecular dynamics simulations. Proteins, 2005.
J. L. Gelpí, Martínez, A., Alonso, A., Castro, A., Dorronsoro, I., Luque, F. J., Pérez, C., and Moreno, F. J., SAR and 3D-QSAR Studies on thiadiaolidinones (TDZDs) derivatives: Esploration of structural requeriments as glycogen synthase kinase 3 (GSK-3) inhibitors. J Med.Chem, 2005.
A. Crespo, Martí, M., Kalko, S. G., Morreale, A., Orozco, M., Gelpí, J. L., Luque, F. J., and Estrín, D. A., Theoretical study of the truncated hemoglobin HbN: Exploring the molecular basis of the NO detoxification mechanism. J.Am.Chem.Soc., 2005.