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D
Alonso, D, Dorronsoro I, Rubio L, Munoz P, Garcia-Palomero E, Monte DM, Bidon-Chanal A, Orozco M, Luque FJ, Castro A et al..  2005.  Donepezil-tacrine hybrid related derivatives as new dual binding site inhibitors of AChE. Bioorganic & medicinal chemistry. 13(24):6588-6597. Abstract
Bidon-Chanal, A, Marti MA, Estrin DA, Luque FJ.  2007.  Dynamical regulation of ligand migration by a gate-opening molecular switch in truncated hemoglobin-N from Mycobacterium tuberculosis. Journal of the American Chemical Society. 129(21):6782-6788. Abstract
Brancolini, G, Migliore A, Corni S, Fuentes-Cabrera M, Luque FJ, Di Felice R.  2013.  Dynamical treatment of charge transfer through duplex nucleic acids containing modified adenines. ACS Nano. 7:9396-9406.
Perez, A, Luque FJ, Orozco M.  2007.  Dynamics of B-DNA on the microsecond time scale. Journal of the American Chemical Society. 129(47):14739-14745. Abstract
E
Rey-Carrizo, M, Barniol-Xicota M, Ma C, Frigole-Vivas M, Torres E, Naesens L, Llabres S, Juarez-Jimenez J, Luque FJ, DeGrado WF et al..  2014.  Easily accessible polycyclic amines that inhibit the wild-type and amantadine-resistant mutants of the M2 channel of influenza A virus. Journal of Medicinal Chemistry. 57
Cubero, E, Guimil-Garcia R, Luque FJ, Eritja R, Orozco M.  2001.  The effect of amino groups on the stability of DNA duplexes and triplexes based on purines derived from inosine. Nucleic acids research. 29(12):2522-2534. Abstract
Curutchet, C, Cramer CJ, Truhlar DG, Ruiz-Lopez MF, Rinaldi D, Orozco M, Luque FJ.  2003.  Electrostatic component of solvation: Comparison of SCRF continuum models. Journal of Computational Chemistry. 24(3):284-297. Abstract
Curutchet, C, Bofill JM, Hernandez B, Orozco M, Luque FJ.  2003.  Energy decomposition in molecular complexes: Implications for the treatment of polarization in molecular simulations. Journal of Computational Chemistry. 24(10):1263-1275. Abstract
Flores-Morales, P, Diema C, Vilaseca M, Estelrich J, Luque FJ, Gutierrez-Oliva S, Toro-Labbe A, Silva E.  2011.  Enhanced reactivity of Lys182 explains the limited efficacy of biogenic amines in preventing the inactivation of glucose-6-phosphate dehydrogenase by methylglyoxal. Bioorganic & medicinal chemistry. 19(5):1613-1622. Abstract
Bidon-Chanal, A, Fuertes A, Alonso D, Perez DI, Martinez A, Luque FJ, Medina M.  2013.  Evidence for a new binding mode to GSK-3: Allosteric regulation by the marine compound pallinurin. European Journal of Medicinal Chemistry. 60:479-489.
Llabres, S, Vicente-Garcia E, Preciado S, Guiu C, Pouplana R, Lavilla R, Luque FJ.  2013.  Evolution of a multicomponent system: Computational and mechanistic studies on the chemo and stereoselectivity of a divergent process. Chemistry - A European Journal. 19:13355-13361.
Preciado, S, Vicente-Garcia E, Llabres S, Luque FJ, Rodolfo L.  2012.  Exploration of Forbidden Povarov Processes as a Source of Unexpected Reactivity: A Multicomponent Mannich–Ritter Transformation. Angew. Chem. Int. Ed.. 51
Blas, JR, Lopez-Bes JM, Marquez M, Sessler JL, Luque FJ, Orozco M.  2007.  Exploring the dynamics of calix[4]pyrrole: effect of solvent and fluorine substitution. Chemistry (Weinheim an der Bergstrasse, Germany). 13(4):1108-1116. Abstract
Duque, MD, Ma C, Torres E, Wang J, Naesens L, Juarez-Jimenez J, Camps P, Luque FJ, DeGrado WF, Lamb RA et al..  2011.  Exploring the size limit of templates for inhibitors of the M2 ion channel of influenza A virus. Journal of medicinal chemistry. 54(8):2646-2657. Abstract
Juarez-Jimenez, J, Mendes E, Galdeano C, Martins C, Silva DB, Marco-Contelles J, Carreiras MC, Luque FJ, Ramsay RR.  2014.  Exploring the structural basis of the selective inhibition of monoamine oxidase A by dicarbonitrile aminoheterocycles: Role of Asn181 and Ile335 validated by spectroscopic and computational studies. Biochimica Biophysica Acta – Proteins Proteinomics. 1844
Forti, F, Barril X, Luque FJ, Orozco M.  2008.  Extension of the MST continuum solvation model to the RM1 semiempirical Hamiltonian. Journal of computational chemistry. 29(4):578-587. Abstract
Soteras, I, Curutchet C, Bidon-Chanal A, Orozco M, Luque FJ.  2005.  Extension of the MST model to the IEF formalism: HF and B3LYP parametrizations. Journal of Molecular Structure-Theochem. 727(1-3):29-40. Abstract
F
Salichs, A, Lopez M, Segarra V, Orozco M, Luque FJ.  2002.  Fast estimation of hydrogen-bonding donor and acceptor propensities: a GMIPp study. Journal of computer-aided molecular design. 16(8-9):569-583. Abstract
Talavera, D, Morreale A, Meyer T, Hospital A, Ferrer-Costa C, Gelpi JL, de la Cruz X, Soliva R, Luque FJ, Orozco M.  2006.  A fast method for the determination of fractional contributions to solvation in proteins. Protein science : a publication of the Protein Society. 15(11):2525-2533. Abstract
Arroniz, C, Escolano C, Luque FJ, Bosch J, Amat M.  2011.  First asymmetric cascade reaction catalysed by chiral primary aminoalcohols. Organic & biomolecular chemistry. 9(14):5079-5085. Abstract
Arroniz, C, Molina J, Abas S, Molins E, Campanera JM, Luque FJ, Escolano C.  2013.  First diastereoselective [3+2] cycloaddition reaction of diethyl isocyanomethylphosphonate and maleimides. Organic and Biomolecular Chemistry. 11:1640-1649.
Luque, FJ, Barril X, Orozco M.  1999.  Fractional description of free energies of solvation. Journal of computer-aided molecular design. 13(2):139-152. Abstract
Perez, A, Luque FJ, Orozco M.  2012.  Frontiers in Molecular Dynamics Simulations of DNA. Acc. Chem. Res.. 45
G
Rueda, M, Luque FJ, Orozco M.  2006.  G-quadruplexes can maintain their structure in the gas phase. Journal of the American Chemical Society. 128(11):3608-3619. Abstract
Svozil, D, Sponer JE, Marchan I, Perez A, 3rd CTE, Forti F, Luque FJ, Orozco M, Sponer J.  2008.  Geometrical and electronic structure variability of the sugar-phosphate backbone in nucleic acids. The journal of physical chemistry.B. 112(27):8188-8197. Abstract