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Farrera, JA, Canal I, Hidalgo-Fernandez P, Perez-Garcia ML, Huertas O, Luque FJ.  2008.  Towards a tunable tautomeric switch in azobenzene biomimetics: implications for the binding affinity of 2-(4'-hydroxyphenylazo)benzoic acid to streptavidin. Chemistry (Weinheim an der Bergstrasse, Germany). 14(7):2277-2285. Abstract
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Barril, X, Brough P, Drysdale M, Hubbard RE, Massey A, Surgenor A, Wright L.  2005.  Structure-based discovery of a new class of Hsp90 inhibitors. Bioorganic & medicinal chemistry letters. 15(23):5187-5191. Abstract
Luque, FJ, Illas F, Pouplana R.  1989.  Structure-activity relationships of H2-receptor histamine antagonists based on quantum chemical methods. Progress in clinical and biological research. 291:373-376.
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Rayo, J, Munoz L, Rosell G, Hammock BD, Guerrero A, Luque FJ, Pouplana R.  2010.  Reactivity versus steric effects in fluorinated ketones as esterase inhibitors: a quantum mechanical and molecular dynamics study. Journal of molecular modeling. 16(11):1753-1764. Abstract
Barril, X, Kalko SG, Orozco M, Luque FJ.  2002.  Rational design of reversible acetylcholinesterase inhibitors. Mini reviews in medicinal chemistry. 2(1):27-36. Abstract
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Ruiz, J, Perez C, Pouplana R.  2003.  QSAR study of dual cyclooxygenase and 5-lipoxygenase inhibitors 2,6-di-tert-butylphenol derivatives. Bioorganic & medicinal chemistry. 11(19):4207-4216. Abstract
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Soteras, I, Lozano O, Gomez-Esque A, Escolano C, Orozco M, Amat M, Bosch J, Luque FJ.  2006.  On the origin of the stereoselectivity in the alkylation of oxazolopiperidone enolates. Journal of the American Chemical Society. 128(20):6581-6588. Abstract
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Viayna, E, Gomez T, Galdeano C, Ramirez L, Ratia M, Badia A, Clos MV, Verdaguer E, Junyent F, Camins A et al..  2010.  Novel huprine derivatives with inhibitory activity toward beta-amyloid aggregation and formation as disease-modifying anti-Alzheimer drug candidates. ChemMedChem. 5(11):1855-1870. Abstract
Rueda, M, Luque FJ, Orozco M.  2005.  Nature of minor-groove binders-DNA complexes in the gas phase. Journal of the American Chemical Society. 127(33):11690-11698. Abstract
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Barril, X, Luque JF.  2012.  Molecular simulation methods in drug discovery: a prospective outlook.. Journal of computer-aided molecular design. 26(1):81-6. Abstract
Barril, X, Luque JF.  2012.  Molecular simulation methods in drug discovery: a prospective outlook.. Journal of computer-aided molecular design. 26(1):81-6. Abstract
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Soteras, I, Orozco M, Luque FJ.  2008.  Induction effects in metal cation-benzene complexes. Physical chemistry chemical physics : PCCP. 10(19):2616-2624. Abstract
Noy, A, Soteras I, Luque FJ, Orozco M.  2009.  The impact of monovalent ion force field model in nucleic acids simulations. Physical chemistry chemical physics : PCCP. 11(45):10596-10607. Abstract
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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
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Vazquez-Mayagoitia, A, Huertas O, Brancolini G, Migliore A, Sumpter BG, Orozco M, Luque FJ, Felice DR, Fuentes-Cabrera M.  2009.  Ab initio study of the structural, tautomeric, pairing, and electronic properties of seleno-derivatives of thymine. The journal of physical chemistry.B. 113(43):14465-14472. Abstract